Boosting Li+ Diffusion in Lithium-Rich Oxides through Intrinsic Structural Design: Insights and Design Principles
Corresponding Author: Jun Lu
Nano-Micro Letters,
Vol. 18 (2026), Article Number: 273
Abstract
Lithium-rich oxide cathodes present high specific capacities (> 250 mAh g−1) and wide operating voltage windows (2.0–4.8 V), making them promising candidates for next-generation high-energy batteries. Their practical deployment, however, is limited by sluggish ion transport kinetics that arise from inherent structural constraints, including confined two-dimensional diffusion channels, transition metal migration, and local lattice distortions. These structural perturbations narrow Li+ pathways, intensify cation mixing, and generate localized strain fields, collectively increasing the Li+ migration energy barrier. To facilitate the rational design of fast-kinetic lithium-rich oxides through intrinsic structural optimization, a comprehensive elucidation of the structure–diffusion interplay is presented, with emphasis on the roles of lattice distortion and oxygen redox chemistry in modulating Li+ pathways and associated energy barriers. Structural design strategies that aim to improve ionic diffusivity are systematically evaluated, including interface engineering, morphology-directed design, and the modulation of redox chemistry. Advanced operando characterization techniques that capture dynamic structural and chemical evolution are also described as essential tools for guiding precise structure–performance analysis. The mechanistic insights and integrated analytical approaches summarized in this review establish a robust conceptual foundation for engineering lithium-rich oxides with enhanced ion transport kinetics, thereby supporting the advancement of next-generation high-power battery technologies.
Highlights:
1 Sluggish Li+ transport limits high-power output and fast charging in lithium-rich oxides, governed by intrinsic factors (crystal structure, distortion, and reaction kinetics) and external factors (cathode/electrolyte interface behavior, volumetric strain, and particle size distribution).
2 Rate performance can be improved through interface engineering, targeted doping, particle morphology control, bulk structural optimization, and manipulation of redox chemistry to accelerate Li+ transport and stabilize electrochemical reactions.
3 Understanding dynamic Li+ transport requires advanced operando characterization and multiscale computational modeling. Overcoming the capacity-kinetics paradox requires a mechanism-driven approach aimed at lowering the energy barriers for Li+ migration.
Keywords
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- H. Niu, N. Zhang, Y. Lu, Z. Zhang, M. Li et al., Strategies toward the development of high-energy-density lithium batteries. J. Energy Storage 88, 111666 (2024). https://doi.org/10.1016/j.est.2024.111666
- L. Yang, K. Yang, J. Zheng, K. Xu, K. Amine et al., Harnessing the surface structure to enable high-performance cathode materials for lithium-ion batteries. Chem. Soc. Rev. 49(14), 4667–4680 (2020). https://doi.org/10.1039/D0CS00137F
- X. Li, S. Yu, J. Peng, L. Liang, Q. Pan et al., Fundamentals, status and promise of Li-rich layered oxides for energy-dense Li-ion batteries. Small 21(17), e2500940 (2025). https://doi.org/10.1002/smll.202500940
- M. Zhang, D.A. Kitchaev, Z. Lebens-Higgins, J. Vinckeviciute, M. Zuba et al., Pushing the limit of 3D transition metal-based layered oxides that use both cation and anion redox for energy storage. Nat. Rev. Mater. 7(7), 522–540 (2022). https://doi.org/10.1038/s41578-022-00416-1
- A. Aghili Mehrizi, F. Yeganehdoust, A.K. Madikere Raghunatha Reddy, K. Zaghib, Challenges and issues facing ultrafast-charging lithium-ion batteries. Batteries 11(6), 209 (2025). https://doi.org/10.3390/batteries11060209
- D. Chen, J. Ahn, G. Chen, An overview of cation-disordered lithium-excess rocksalt cathodes. ACS Energy Lett. 6, 1358–1376 (2021). https://doi.org/10.1021/acsenergylett.1c00203
- H. Li, R. Fong, M. Woo, H. Ahmed, D.-H. Seo et al., Toward high-energy Mn-based disordered-rocksalt Li-ion cathodes. Joule 6(1), 53–91 (2022). https://doi.org/10.1016/j.joule.2021.11.005
- A. Urban, J. Lee, G. Ceder, The configurational space of rocksalt-type oxides for high-capacity lithium battery electrodes. Adv. Energy Mater. 4(13), 1400478 (2014). https://doi.org/10.1002/aenm.201400478
- Q. Huang, J. Liu, X. Chen, P. Zhang, L. Lu et al., Recent progress and challenges of Li-rich Mn-based cathode materials for solid-state lithium-ion batteries. Adv. Mater. 37(5), e2410006 (2025). https://doi.org/10.1002/adma.202410006
- O. Sheng, C. Jin, X. Ding, T. Liu, Y. Wan et al., A decade of progress on solid-state electrolytes for secondary batteries: advances and contributions. Adv. Funct. Mater. 31(27), 2100891 (2021). https://doi.org/10.1002/adfm.202100891
- Q. Li, D. Zhou, M. Chu, Z. Liu, L. Yang et al., A comprehensive understanding on the anionic redox chemistry of high-voltage cathode materials for high-energy-density lithium-ion batteries. Chem. Soc. Rev. 54(7), 3441–3474 (2025). https://doi.org/10.1039/D4CS00797B
- J. Sang, B. Tang, K. Pan, Y.-B. He, Z. Zhou, Current status and enhancement strategies for all-solid-state lithium batteries. Acc. Mater. Res. 4(6), 472–483 (2023). https://doi.org/10.1021/accountsmr.2c00229
- Z. Ju, X. Xu, X. Zhang, K.U. Raigama, G. Yu, Towards fast-charging high-energy lithium-ion batteries: from nano- to micro-structuring perspectives. Chem. Eng. J. 454, 140003 (2023). https://doi.org/10.1016/j.cej.2022.140003
- Y. Zeng, B. Zhang, Y. Fu, F. Shen, Q. Zheng et al., Extreme fast charging of commercial Li-ion batteries via combined thermal switching and self-heating approaches. Nat. Commun. 14(1), 3229 (2023). https://doi.org/10.1038/s41467-023-38823-9
- T.R. Tanim, Z. Yang, A.M. Colclasure, P.R. Chinnam, P. Gasper et al., Extended cycle life implications of fast charging for lithium-ion battery cathode. Energy Storage Mater. 41, 656–666 (2021). https://doi.org/10.1016/j.ensm.2021.07.001
- Y. Zhang, C. Yin, B. Qiu, G. Chen, Y. Shang et al., Revealing Li-ion diffusion kinetic limitations in micron-sized Li-rich layered oxides. Energy Storage Mater. 53, 763–773 (2022). https://doi.org/10.1016/j.ensm.2022.10.008
- L. Lu, Y. Hu, H. Jiang, C. Zhu, J. Chen et al., Revealing the electrochemical mechanism of cationic/anionic redox on Li-rich layered oxides via controlling the distribution of primary p size. ACS Appl. Mater. Interfaces 11(29), 25796–25803 (2019). https://doi.org/10.1021/acsami.9b03905
- M.M. Thackeray, S.-H. Kang, C.S. Johnson, J.T. Vaughey, R. Benedek et al., Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries. J. Mater. Chem. 17(30), 3112–3125 (2007). https://doi.org/10.1039/B702425H
- K.A. Jarvis, Z. Deng, L.F. Allard, A. Manthiram, P.J. Ferreira, Atomic structure of a lithium-rich layered oxide material for lithium-ion batteries: evidence of a solid solution. Chem. Mater. 23(16), 3614–3621 (2011). https://doi.org/10.1021/cm200831c
- H. Yu, R. Ishikawa, Y.-G. So, N. Shibata, T. Kudo et al., Direct atomic-resolution observation of two phases in the Li1.2Mn0.567Ni0.166Co0.067O2 cathode material for lithium-ion batteries. Angew. Chem. Int. Ed. 52(23), 5969–5973 (2013). https://doi.org/10.1002/anie.201301236
- C. Genevois, H. Koga, L. Croguennec, M. Ménétrier, C. Delmas et al., Insight into the atomic structure of cycled lithium-rich layered oxide Li1.20Mn0.54Co0.13Ni0.13O2 using HAADF STEM and electron nanodiffraction. J. Phys. Chem. C 119(1), 75–83 (2015). https://doi.org/10.1021/jp509388j
- S. Liu, B. Wang, X. Zhang, S. Zhao, Z. Zhang et al., Reviving the lithium-manganese-based layered oxide cathodes for lithium-ion batteries. Matter 4(5), 1511–1527 (2021). https://doi.org/10.1016/j.matt.2021.02.023
- H. Zhuo, H. Peng, B. Xiao, Z. Wang, X. Liu et al., Atomic-scale revealing the structure distribution between LiMO2 and Li2MnO3 in Li-rich and Mn-based oxide cathode materials. Adv. Energy Mater. 13(14), 2203354 (2023). https://doi.org/10.1002/aenm.202203354
- L. Wang, J.-L. Shi, H. Su, G. Li, M. Zubair et al., Composite-structure material design for high-energy lithium storage. Small 14(34), 1800887 (2018). https://doi.org/10.1002/smll.201800887
- D. Eum, B. Kim, S.J. Kim, H. Park, J. Wu et al., Voltage decay and redox asymmetry mitigation by reversible cation migration in lithium-rich layered oxide electrodes. Nat. Mater. 19(4), 419–427 (2020). https://doi.org/10.1038/s41563-019-0572-4
- N. Yabuuchi, R. Hara, M. Kajiyama, K. Kubota, T. Ishigaki et al., New O2/P2-type Li-excess layered manganese oxides as promising multi-functional electrode materials for rechargeable Li/Na batteries. Adv. Energy Mater. 4(13), 1301453 (2014). https://doi.org/10.1002/aenm.201301453
- D. Luo, H. Zhu, Y. Xia, Z. Yin, Y. Qin et al., A Li-rich layered oxide cathode with negligible voltage decay. Nat. Energy 8(10), 1078–1087 (2023). https://doi.org/10.1038/s41560-023-01289-6
- J. Feng, Y.-S. Jiang, F.-D. Yu, W. Ke, L.-F. Que et al., Understanding Li roles in chemical reversibility of O2−type Li-rich layered cathode materials. J. Energy Chem. 66, 666–675 (2022). https://doi.org/10.1016/j.jechem.2021.08.064
- X. Cao, H. Li, Y. Qiao, M. Jia, P. He et al., Achieving stable anionic redox chemistry in Li-excess O2-type layered oxide cathode via chemical ion-exchange strategy. Energy Storage Mater. 38, 1–8 (2021). https://doi.org/10.1016/j.ensm.2021.02.047
- A. Gao, Y. Sun, Q. Zhang, J. Zheng, X. Lu, Evolution of Ni/Li antisites under the phase transition of a layered LiNi1/3Co1/3Mn1/3O2 cathode. J. Mater. Chem. A 8(13), 6337–6348 (2020). https://doi.org/10.1039/D0TA01642J
- P. Liu, H. Zhang, W. He, T. Xiong, Y. Cheng et al., Lithium deficiencies engineering in Li-rich layered oxide Li1.098Mn0.533Ni0.113Co0.138O2 for high-stability cathode. J. Am. Chem. Soc. 141(27), 10876–10882 (2019). https://doi.org/10.1021/jacs.9b04974
- C. Wang, R. Wang, Z. Huang, M. Chu, W. Ji et al., Unveiling the migration behavior of lithium ions in NCM/Graphite full cell via in operando neutron diffraction. Energy Storage Mater. 44, 1–9 (2022). https://doi.org/10.1016/j.ensm.2021.09.032
- W. Zeng, W. Shu, J. Zhu, F. Xia, J. Wang et al., Stacking fault slows down ionic transport kinetics in lithium-rich layered oxides. ACS Energy Lett. 9(2), 346–354 (2024). https://doi.org/10.1021/acsenergylett.3c02502
- Y. Song, X. Zhao, C. Wang, H. Bi, J. Zhang et al., Insight into the atomic structure of Li2MnO3 in Li-rich Mn-based cathode materials and the impact of its atomic arrangement on electrochemical performance. J. Mater. Chem. A 5(22), 11214–11223 (2017). https://doi.org/10.1039/C7TA02151H
- G. Assat, D. Foix, C. Delacourt, A. Iadecola, R. Dedryvère et al., Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes. Nat. Commun. 8(1), 2219 (2017). https://doi.org/10.1038/s41467-017-02291-9
- X. Yu, Y. Lyu, L. Gu, H. Wu, S.-M. Bak et al., Understanding the rate capability of high-energy-density Li-rich layered Li1.2Ni0.15Co0.1Mn0.55O2 cathode materials. Adv. Energy Mater. 4(5), 1300950 (2014). https://doi.org/10.1002/aenm.201300950
- N. Li, J. Wu, S. Hwang, J.K. Papp, W.H. Kan et al., Enabling facile anionic kinetics through cationic redox mediator in Li-rich layered cathodes. ACS Energy Lett. 5(11), 3535–3543 (2020). https://doi.org/10.1021/acsenergylett.0c01880
- J. Lee, A. Urban, X. Li, D. Su, G. Hautier et al., Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science 343(6170), 519–522 (2014). https://doi.org/10.1126/science.1246432
- K. Kang, D. Morgan, G. Ceder, First principles study of Li diffusion in I-Li2NiO2 structure. Phys. Rev. B 79, 014305 (2009). https://doi.org/10.1103/physrevb.79.014305
- S. Jiao, J. Wang, Y.-S. Hu, X. Yu, H. Li, High-capacity oxide cathode beyond 300 mAh/g: focus review. ACS Energy Lett. 8(7), 3025–3037 (2023). https://doi.org/10.1021/acsenergylett.3c00563
- K. Wang, C. Hu, C. Huang, C. Song, W. Xu et al., Robust surface-engineered Li5FeO4 with enhanced air tolerance and powerful prelithiation capability for lithium-ion battery cathodes. Ind. Eng. Chem. Res. 64(43), 20658–20670 (2025). https://doi.org/10.1021/acs.iecr.5c02536
- S. Narukawa, Y. Takeda, M. Nishijima, N. Imanishi, O. Yamamoto et al., Anti-fluorite type Li6CoO4, Li5FeO4, and Li6MnO4 as the cathode for lithium secondary batteries. Solid State Ion. 122(1–4), 59–64 (1999). https://doi.org/10.1016/S0167-2738(99)00018-1
- X. Zhu, N. Chen, F. Lian, Y. Song, Y. Li, First principle calculation of lithiation/delithiation voltage in Li-ion battery materials. Chin. Sci. Bull. 56(30), 3229–3232 (2011). https://doi.org/10.1007/s11434-011-4705-7
- A. Maria Augustine, V. Sudarsanan, P. Ravindran, Ti substitution in Li5FeO4: a Li-rich cathode material for Li-ion batteries from first principles calculations. ECS J. Solid State Sci. Technol. 10(10), 101006 (2021). https://doi.org/10.1149/2162-8777/ac2d06
- W.E. Gent, K. Lim, Y. Liang, Q. Li, T. Barnes et al., Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides. Nat. Commun. 8(1), 2091 (2017). https://doi.org/10.1038/s41467-017-02041-x
- W. Hua, S. Wang, M. Knapp, S.J. Leake, A. Senyshyn et al., Structural insights into the formation and voltage degradation of lithium- and manganese-rich layered oxides. Nat. Commun. 10(1), 5365 (2019). https://doi.org/10.1038/s41467-019-13240-z
- X. Li, Y. Zhang, B. Qiu, G. Chen, Y. Zhou et al., Dependence of initial capacity irreversibility on oxygen framework chemistry in Li-rich layered cathode oxides. Energy Environ. Mater. 7(5), e12722 (2024). https://doi.org/10.1002/eem2.12722
- X. He, H. Sun, X. Ding, K. Zhao, Grain boundaries and their impact on Li kinetics in layered-oxide cathodes for Li-ion batteries. J. Phys. Chem. C 125(19), 10284–10294 (2021). https://doi.org/10.1021/acs.jpcc.1c02400
- J. Bareño, M. Balasubramanian, S.H. Kang, J.G. Wen, C.H. Lei et al., Long-range and local structure in the layered oxide Li1.2Co0.4Mn0.4O2. Chem. Mater. 23(8), 2039–2050 (2011). https://doi.org/10.1021/cm200250a
- Y. Huang, L. Liu, M. Gao, Molecular dynamics study on the Li diffusion mechanism and delithiation process of Li2MnO3. Solid State Ionics 346, 115195 (2020). https://doi.org/10.1016/j.ssi.2019.115195
- K. Kang, Y.S. Meng, C.P. Grey, G. Ceder, Electrodes with high power and high capacity for rechargeable lithium batteries. Science 311(5763), 977–980 (2006). https://doi.org/10.1126/science.1122152
- A. Grenier, P.J. Reeves, H. Liu, I.D. Seymour, K. Märker et al., Intrinsic kinetic limitations in substituted lithium-layered transition-metal oxide electrodes. J. Am. Chem. Soc. 142(15), 7001–7011 (2020). https://doi.org/10.1021/jacs.9b13551
- D. Eum, B. Kim, J.-H. Song, H. Park, H.-Y. Jang et al., Coupling structural evolution and oxygen-redox electrochemistry in layered transition metal oxides. Nat. Mater. 21(6), 664–672 (2022). https://doi.org/10.1038/s41563-022-01209-1
- F. Zheng, S. Zheng, P. Zhang, X. Zhang, S. Wu et al., Impact of structural transformation on electrochemical performances of Li-rich cathode materials: the case of Li2RuO3. J. Phys. Chem. C 123(22), 13491–13499 (2019). https://doi.org/10.1021/acs.jpcc.9b02887
- W. Song, M.A. Pérez-Osorio, J. Chen, Z. Ding, J.-J. Marie et al., Visualization of tetrahedral Li in the alkali layers of Li-rich layered metal oxides. J. Am. Chem. Soc. 146(34), 23814–23824 (2024). https://doi.org/10.1021/jacs.4c05556
- Z. Liu, Y. Zeng, J. Tan, H. Wang, Y. Zhu et al., Revealing the degradation pathways of layered Li-rich oxide cathodes. Nat. Nanotechnol. 19(12), 1821–1830 (2024). https://doi.org/10.1038/s41565-024-01773-4
- X. He, J. Wu, Z. Zhu, H. Liu, N. Li et al., Chemical and structural evolutions of Li–Mn-rich layered electrodes at different current densities. Energy Environ. Sci. 15(10), 4137–4147 (2022). https://doi.org/10.1039/D2EE01229D
- E. Boivin, N. Guerrini, R.A. House, J.G. Lozano, L. Jin et al., The role of Ni and Co in suppressing O-loss in Li-rich layered cathodes. Adv. Funct. Mater. 31(2), 2003660 (2021). https://doi.org/10.1002/adfm.202003660
- C. Yin, L. Wan, B. Qiu, F. Wang, W. Jiang et al., Boosting energy efficiency of Li-rich layered oxide cathodes by tuning oxygen redox kinetics and reversibility. Energy Storage Mater. 35, 388–399 (2021). https://doi.org/10.1016/j.ensm.2020.11.034
- Z. Yang, J. Zhong, Y. Liu, Z. Li, J. Li et al., Unveiling the effect of voltage regulation system on the structure and electrochemical properties of lithium-rich cathode materials. J. Electrochem. Soc. 166(8), A1481–A1489 (2019). https://doi.org/10.1149/2.0371908jes
- Y. Zhang, A. Hu, J. Liu, Z. Xu, L. Mu et al., Investigating p size-dependent redox kinetics and charge distribution in disordered rocksalt cathodes. Adv. Funct. Mater. 32(17), 2110502 (2022). https://doi.org/10.1002/adfm.202110502
- S. Tu, Z. Lu, M. Zheng, Z. Chen, X. Wang et al., Single-layer-p electrode design for practical fast-charging lithium-ion batteries. Adv. Mater. 34(39), e2202892 (2022). https://doi.org/10.1002/adma.202202892
- D. Hu, Y. Su, L. Chen, N. Li, L. Bao et al., The mechanism of side reaction induced capacity fading of Ni-rich cathode materials for lithium ion batteries. J. Energy Chem. 58, 1–8 (2021). https://doi.org/10.1016/j.jechem.2020.09.031
- B. Li, K. Zhang, Y. Yang, Y. Zuo, X. Li et al., Perspectives on the practicability of Li-rich NMC layered oxide cathodes. Adv. Mater. 36(30), e2400259 (2024). https://doi.org/10.1002/adma.202400259
- N. Zhang, B. Wang, F. Jin, Y. Chen, Y. Jiang et al., Modified cathode-electrolyte interphase toward high-performance batteries. Cell Rep. Phys. Sci. 3(12), 101197 (2022). https://doi.org/10.1016/j.xcrp.2022.101197
- T. Liu, J. Liu, L. Li, L. Yu, J. Diao et al., Origin of structural degradation in Li-rich layered oxide cathode. Nature 606(7913), 305–312 (2022). https://doi.org/10.1038/s41586-022-04689-y
- P. Zhang, X. Zhai, H. Huang, J. Zhou, X. Li et al., Suppression of structural phase transformation of Li-rich Mn-based layered cathode materials with Na ion substitution strategy. Electrochim. Acta 349, 136402 (2020). https://doi.org/10.1016/j.electacta.2020.136402
- A. Song, W. Zhang, L. Ma, Y. Lai, Y. Zhao et al., Decoupling ion-electron transport in thick solid-state battery electrodes. ACS Energy Lett. 9(10), 5027–5036 (2024). https://doi.org/10.1021/acsenergylett.4c01889
- Y. Dong, J. Li, Oxide cathodes: functions, instabilities, self healing, and degradation mitigations. Chem. Rev. 123(2), 811–833 (2023). https://doi.org/10.1021/acs.chemrev.2c00251
- T. Kim, L.K. Ono, Y. Qi, Understanding the active formation of a cathode–electrolyte interphase (CEI) layer with energy level band bending for lithium-ion batteries. J. Mater. Chem. A 11(1), 221–231 (2023). https://doi.org/10.1039/D2TA07565B
- Q. Jiang, M. Li, J. Li, J. Wang, G. Zhang et al., LiF-rich cathode electrolyte interphases homogenizing Li+ fluxes toward stable interface in Li-rich Mn-based cathodes. Adv. Mater. 37(15), e2417620 (2025). https://doi.org/10.1002/adma.202417620
- P. Yan, J. Zheng, M. Gu, J. Xiao, J.-G. Zhang et al., Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries. Nat. Commun. 8, 14101 (2017). https://doi.org/10.1038/ncomms14101
- M. Xu, M. Zhao, M. Hong, M. Zheng, J. Nai et al., Upcycling of air-degraded Ni-rich cathodes via in situ surface reconstruction. ACS Energy Lett. 10(7), 3223–3230 (2025). https://doi.org/10.1021/acsenergylett.5c00581
- D. Xu, C. Yang, A. Yang, X. Liu, M. Wang et al., Nonflammable electrolyte with weak-solvation structure for stable NCM811 cathode under high temperature. J. Energy Chem. 104, 111–117 (2025). https://doi.org/10.1016/j.jechem.2024.12.051
- M. Zheng, T. Liu, J. Wu, X. Tao, Z. Li et al., Voltage-induced bromide redox enables capacity restoration of fast-charging batteries. Adv. Mater. 37(7), e2414207 (2025). https://doi.org/10.1002/adma.202414207
- W. Wei, L. Chen, A. Pan, D.G. Ivey, Roles of surface structure and chemistry on electrochemical processes in lithium-rich layered oxide cathodes. Nano Energy 30, 580–602 (2016). https://doi.org/10.1016/j.nanoen.2016.10.066
- Y. Li, W. Li, R. Shimizu, D. Cheng, H. Nguyen et al., Elucidating the effect of borate additive in high-voltage electrolyte for Li-rich layered oxide materials. Adv. Energy Mater. 12(11), 2103033 (2022). https://doi.org/10.1002/aenm.202103033
- J. Zhao, Y. Liang, X. Zhang, Z. Zhang, E. Wang et al., In situ construction of uniform and robust cathode–electrolyte interphase for Li-rich layered oxides. Adv. Funct. Mater. 31(8), 2009192 (2021). https://doi.org/10.1002/adfm.202009192
- X. Gou, Z. Hao, Z. Hao, G. Yang, Z. Yang et al., In situ surface self-reconstruction strategies in Li-rich Mn-based layered cathodes for energy-dense Li-ion batteries. Adv. Funct. Mater. 32(18), 2112088 (2022). https://doi.org/10.1002/adfm.202112088
- F. Ning, B. Li, J. Song, Y. Zuo, H. Shang et al., Inhibition of oxygen dimerization by local symmetry tuning in Li-rich layered oxides for improved stability. Nat. Commun. 11(1), 4973 (2020). https://doi.org/10.1038/s41467-020-18423-7
- A.O. Kondrakov, A. Schmidt, J. Xu, H. Geßwein, R. Mönig et al., Anisotropic lattice strain and mechanical degradation of high- and low-nickel NCM cathode materials for Li-ion batteries. J. Phys. Chem. C 121(6), 3286–3294 (2017). https://doi.org/10.1021/acs.jpcc.6b12885
- H. Liu, Y. Chen, S. Hy, K. An, S. Venkatachalam et al., Operando lithium dynamics in the Li-rich layered oxide cathode material via neutron diffraction. Adv. Energy Mater. 6(7), 1502143 (2016). https://doi.org/10.1002/aenm.201502143
- S. Hu, Y. Li, Y. Chen, J. Peng, T. Zhou et al., Insight of a phase compatible surface coating for long-durable Li-rich layered oxide cathode. Adv. Energy Mater. 9(34), 1901795 (2019). https://doi.org/10.1002/aenm.201901795
- C. Shen, Y. Liu, L. Hu, W. Li, X. Liu et al., Regulating anionic redox activity of lithium-rich layered oxides via LiNbO3 integrated modification. Nano Energy 101, 107555 (2022). https://doi.org/10.1016/j.nanoen.2022.107555
- J. Liu, J. Wang, Y. Ni, Y. Zhang, J. Luo et al., Spinel/lithium-rich manganese oxide hybrid nanofibers as cathode materials for rechargeable lithium-ion batteries. Small Methods 3(12), 1900350 (2019). https://doi.org/10.1002/smtd.201900350
- Y. Liu, Z. Yang, J. Zhong, J. Li, R. Li et al., Surface-functionalized coating for lithium-rich cathode material to achieve ultra-high rate and excellent cycle performance. ACS Nano 13(10), 11891–11900 (2019). https://doi.org/10.1021/acsnano.9b05960
- W. Zhu, Z. Tai, C. Shu, S. Chong, S. Guo et al., The superior electrochemical performance of a Li-rich layered cathode material with Li-rich spinel Li4Mn5O12 and MgF2 double surface modifications. J. Mater. Chem. A 8(16), 7991–8001 (2020). https://doi.org/10.1039/D0TA00355G
- P. Yang, S. Zhang, Z. Wei, X. Guan, J. Xia et al., A gradient doping strategy toward superior electrochemical performance for Li-rich Mn-based cathode materials. Small 19(20), e2207797 (2023). https://doi.org/10.1002/smll.202207797
- S. Li, L. Yang, Z. Liu, C. Zhang, X. Shen et al., Surface Al-doping for compromise between facilitating oxygen redox and enhancing structural stability of Li-rich layered oxide. Energy Storage Mater. 55, 356–363 (2023). https://doi.org/10.1016/j.ensm.2022.12.006
- E. Wang, D. Xiao, T. Wu, X. Liu, Y. Zhou et al., Al/Ti synergistic doping enhanced cycle stability of Li-rich layered oxides. Adv. Funct. Mater. 32(26), 2201744 (2022). https://doi.org/10.1002/adfm.202201744
- G. Chen, J. An, Y. Meng, C. Yuan, B. Matthews et al., Cation and anion co-doping synergy to improve structural stability of Li- and Mn-rich layered cathode materials for lithium-ion batteries. Nano Energy 57, 157–165 (2019). https://doi.org/10.1016/j.nanoen.2018.12.049
- T. Wu, X. Zhang, S. Liu, Z. Zhuo, W. Yang et al., Dual-gradient construction on Li-rich cathodes for high stability lithium battery. Adv. Funct. Mater. 35(30), 2425669 (2025). https://doi.org/10.1002/adfm.202425669
- S. Li, Y. Liu, Y. Zhang, G. Gao, W. Guo et al., Multi-functionalized full-interface integrated engineering towards highly reversible Li-rich Mn-based cathode. Energy Storage Mater. 66, 103241 (2024). https://doi.org/10.1016/j.ensm.2024.103241
- W. He, P. Liu, Y. Zhang, J. Lin, B. Qu et al., Utilizing the different distribution habit of La and Zr in Li-rich Mn-based cathode to achieve fast lithium-ion diffusion kinetics. J. Power. Sources 499, 229915 (2021). https://doi.org/10.1016/j.jpowsour.2021.229915
- R. Yu, M.N. Banis, C. Wang, B. Wu, Y. Huang et al., Tailoring bulk Li+ ion diffusion kinetics and surface lattice oxygen activity for high-performance lithium-rich manganese-based layered oxides. Energy Storage Mater. 37, 509–520 (2021). https://doi.org/10.1016/j.ensm.2021.02.025
- Z. Ye, B. Zhang, T. Chen, Z. Wu, D. Wang et al., A simple gas–solid treatment for surface modification of Li-rich oxides cathodes. Angew. Chem. Int. Ed. 60(43), 23248–23255 (2021). https://doi.org/10.1002/anie.202107955
- X. Zhang, Y. Yang, X. Li, H. Zhang, H. Yue et al., A low-energy-consumption method simultaneously achieving rocksalt domains coating and Al-doping for Li-rich layered cathode material. Chem. Eng. J. 511, 161932 (2025). https://doi.org/10.1016/j.cej.2025.161932
- R. Amin, U. Nisar, M.M. Rahman, M. Dixit, A. Abouimrane et al., Prospects of polymer coatings for all solid-state and emerging Li-ion batteries. J. Mater. Chem. A 12(24), 14186–14205 (2024). https://doi.org/10.1039/D4TA01061B
- X. Meng, Atomic layer deposition of solid-state electrolytes for next-generation lithium-ion batteries and beyond: opportunities and challenges. Energy Storage Mater. 30, 296–328 (2020). https://doi.org/10.1016/j.ensm.2020.05.001
- S. Hiroi, M. Oishi, K. Ohara, K. Shimoda, D. Kabutan et al., Adaptive cation pillar effects achieving high capacity in Li-rich layered oxide, Li2MnO3-LiMeO2 (Me = Ni, Co, Mn). Small 18(42), 2203412 (2022). https://doi.org/10.1002/smll.202203412
- Z. Sun, L. Xu, C. Dong, H. Zhang, M. Zhang et al., A facile gaseous sulfur treatment strategy for Li-rich and Ni-rich cathode materials with high cycling and rate performance. Nano Energy 63, 103887 (2019). https://doi.org/10.1016/j.nanoen.2019.103887
- J. Meng, L. Xu, Q. Ma, M. Yang, Y. Fang et al., Modulating crystal and interfacial properties by W-gradient doping for highly stable and long life Li-rich layered cathodes. Adv. Funct. Mater. 32(19), 2113013 (2022). https://doi.org/10.1002/adfm.202113013
- J. Mei, Y. Chen, W. Xu, W. He, L. Wang et al., Multi-strategy synergistic Li-rich layered oxides with fluorine-doping and surface coating of oxygen vacancy bearing CeO2 to achieve excellent cycling stability. Chem. Eng. J. 431, 133799 (2022). https://doi.org/10.1016/j.cej.2021.133799
- Q. Ma, Z. Chen, S. Zhong, J. Meng, F. Lai et al., Na-substitution induced oxygen vacancy achieving high transition metal capacity in commercial Li-rich cathode. Nano Energy 81, 105622 (2021). https://doi.org/10.1016/j.nanoen.2020.105622
- J. Hu, F. Wang, H. Guo, K. Wu, J. Xie et al., Surface engineering of lithium-rich manganese-based cathodes: unlocking high capacity and long cycle life in lithium-ion batteries. Chem. Eng. J. 523, 168905 (2025). https://doi.org/10.1016/j.cej.2025.168905
- Y. Zhang, W. Zhang, S. Shen, X. Yan, A. Wu et al., Hollow porous bowl-shaped lithium-rich cathode material for lithium-ion batteries with exceptional rate capability and stability. J. Power. Sources 380, 164–173 (2018). https://doi.org/10.1016/j.jpowsour.2018.01.084
- B. Qiu, C. Yin, Y. Xia, Z. Liu, Synthesis of three-dimensional nanoporous Li-rich layered cathode oxides for high volumetric and power energy density lithium-ion batteries. ACS Appl. Mater. Interfaces 9(4), 3661–3666 (2017). https://doi.org/10.1021/acsami.6b14169
- M. Xu, L. Fei, W. Zhang, T. Li, W. Lu et al., Tailoring anisotropic Li-ion transport tunnels on orthogonally arranged Li-rich layered oxide nanoplates toward high-performance Li-ion batteries. Nano Lett. 17(3), 1670–1677 (2017). https://doi.org/10.1021/acs.nanolett.6b04951
- Y. Liu, J. Wang, J. Wu, Z. Ding, P. Yao et al., 3D cube-maze-like Li-rich layered cathodes assembled from 2D porous nanosheets for enhanced cycle stability and rate capability of lithium-ion batteries. Adv. Energy Mater. 10(5), 1903139 (2020). https://doi.org/10.1002/aenm.201903139
- Z. Fang, W. Li, B. Zhao, J. Bai, K. Li et al., P size and p-size distribution effects on Li+ extraction/insertion kinetics for Li-rich Mn-based oxides. ACS Appl. Energy Mater. 4(10), 10986–10997 (2021). https://doi.org/10.1021/acsaem.1c01941
- Y. Liu, C. Zhang, L. Lin, X. Ai, S. Gui et al., Intrinsic highly conductive and mechanically robust Li-rich cathode materials enabled by microstructure engineering for enhanced electrochemical properties. Adv. Funct. Mater. 34(6), 2308494 (2024). https://doi.org/10.1002/adfm.202308494
- J. Langdon, A. Manthiram, A perspective on single-crystal layered oxide cathodes for lithium-ion batteries. Energy Storage Mater. 37, 143–160 (2021). https://doi.org/10.1016/j.ensm.2021.02.003
- Y. Yang, C. Gao, T. Luo, J. Song, T. Yang et al., Unlocking the potential of Li-rich Mn-based oxides for high-rate rechargeable lithium-ion batteries. Adv. Mater. 35(52), 2307138 (2023). https://doi.org/10.1002/adma.202307138
- Y. Li, T. Sun, C. Yang, Y. Su, C. Liu et al., Li-rich oxide micro-bricks with exposed {010} planes to construct ultrahigh-compaction hierarchical cathodes for Li-ion batteries. eScience 5(5), 100405 (2025). https://doi.org/10.1016/j.esci.2025.100405
- X. Gao, L. Wang, J. Guo, S. Li, H. Zhang et al., Lattice engineering toward extraordinary structural stability of high-performance single-crystal Li-rich layered oxides cathodes. Adv. Funct. Mater. 34(46), 2407692 (2024). https://doi.org/10.1002/adfm.202407692
- B. Qiu, M. Zhang, L. Wu, J. Wang, Y. Xia et al., Gas–solid interfacial modification of oxygen activity in layered oxide cathodes for lithium-ion batteries. Nat. Commun. 7, 12108 (2016). https://doi.org/10.1038/ncomms12108
- T. Li, Y. Mao, X. Liu, W. Wang, Y. Li et al., Controllable oxygen vacancies (in surface and bulk) to suppress the voltage decay of Li-rich layered cathode. Appl. Surf. Sci. 657, 159841 (2024). https://doi.org/10.1016/j.apsusc.2024.159841
- Z. Su, Z. Guo, H. Xie, M. Qu, G. Peng et al., In situ surface reaction for the preparation of high-performance Li-rich Mn-based cathode materials with integrated surface functionalization. ACS Appl. Mater. Interfaces 16(30), 39447–39459 (2024). https://doi.org/10.1021/acsami.4c08440
- Z. Dai, Z. Li, R. Chen, F. Wu, L. Li, Defective oxygen inert phase stabilized high-voltage nickel-rich cathode for high-energy lithium-ion batteries. Nat. Commun. 14(1), 8087 (2023). https://doi.org/10.1038/s41467-023-43792-0
- P.M. Csernica, S.S. Kalirai, W.E. Gent, K. Lim, Y.-S. Yu et al., Persistent and partially mobile oxygen vacancies in Li-rich layered oxides. Nat. Energy 6(6), 642–652 (2021). https://doi.org/10.1038/s41560-021-00832-7
- Y. Hao, X. Li, W. Liu, J. Wang, H. Shan et al., Interfacial Mn vacancy for Li-rich Mn-based oxide cathodes. ACS Appl. Mater. Interfaces 14(19), 22161–22169 (2022). https://doi.org/10.1021/acsami.2c03635
- D. Luo, G. Li, C. Fu, J. Zheng, J. Fan et al., A new spinel-layered Li-rich microsphere as a high-rate cathode material for Li-ion batteries. Adv. Energy Mater. 4(11), 1400062 (2014). https://doi.org/10.1002/aenm.201400062
- L. Xu, M. Han, X. Shen, J. Wang, N. Li et al., Revisiting the defect-rich Li─Mn─O structure with superior kinetics for high-power Li-ion batteries. Adv. Funct. Mater. 35(52), e15105 (2025). https://doi.org/10.1002/adfm.202515105
- X. Ding, D. Luo, J. Cui, H. Xie, Q. Ren et al., An ultra-long-life lithium-rich Li1.2Mn0.6Ni0.2O2 cathode by three-in-one surface modification for lithium-ion batteries. Angew. Chem. Int. Ed. 132(20), 7852–7856 (2020). https://doi.org/10.1002/ange.202000628
- G. Choi, U. Chang, J. Lee, K. Park, H. Kwon et al., Unraveling and regulating superstructure domain dispersion in lithium-rich layered oxide cathodes for high stability and reversibility. Energy Environ. Sci. 17(13), 4634–4645 (2024). https://doi.org/10.1039/d4ee00487f
- J. Ai, X. Zhao, X. Cao, L. Xu, P. Wu et al., Impact of lithium sources on growth process and structural stability of single-crystalline Li-rich layered cathodes. Batter. Supercaps 8(2), e202400425 (2025). https://doi.org/10.1002/batt.202400425
- Z. Zheng, F. Bei, T. Hui, H. Yu, H. Qian et al., Lithium salt preprocessing calcination strategy for a more stable layered structure of lithium-rich manganese-based cathodes. J. Power. Sources 620, 235232 (2024). https://doi.org/10.1016/j.jpowsour.2024.235232
- F. Wu, N. Li, Y. Su, H. Shou, L. Bao et al., Spinel/layered heterostructured cathode material for high-capacity and high-rate Li-ion batteries. Adv. Mater. 25(27), 3722–3726 (2013). https://doi.org/10.1002/adma.201300598
- E.-S. Lee, A. Huq, H.-Y. Chang, A. Manthiram, High-voltage, high-energy layered-spinel composite cathodes with superior cycle life for lithium-ion batteries. Chem. Mater. 24(3), 600–612 (2012). https://doi.org/10.1021/cm2034992
- D. Wang, R. Yu, X. Wang, L. Ge, X. Yang, Dependence of structure and temperature for lithium-rich layered-spinel microspheres cathode material of lithium ion batteries. Sci. Rep. 5, 8403 (2015). https://doi.org/10.1038/srep08403
- R. Zhang, H. Zhou, T. Shao, Q. Lian, M. Hu et al., High-entropy modulated high-spin localized cobalt sites enhance catalytic ozonation for efficient odor control. Angew. Chem. Int. Ed. 64(29), e202507109 (2025). https://doi.org/10.1002/anie.202507109
- Q. Wang, M. Yao, A. Zhu, Q. Wang, H. Wu et al., Semi-metallic superionic layers suppressing voltage fading of Li-rich layered oxide towards superior-stable Li-ion batteries. Angew. Chem. Int. Ed. 62(37), e202309049 (2023). https://doi.org/10.1002/anie.202309049
- L. Silvestri, A. Celeste, M. Tuccillo, S. Brutti, Li-rich layered oxides: structure and doping strategies to enable co-poor/co-free cathodes for Li-ion batteries. Crystals 13(2), 204 (2023). https://doi.org/10.3390/cryst13020204
- B. Li, K. Kumar, I. Roy, A.V. Morozov, O.V. Emelyanova et al., Capturing dynamic ligand-to-metal charge transfer with a long-lived cationic intermediate for anionic redox. Nat. Mater. 21(10), 1165–1174 (2022). https://doi.org/10.1038/s41563-022-01278-2
- B. Li, Z. Zhuo, L. Zhang, A. Iadecola, X. Gao et al., Decoupling the roles of Ni and Co in anionic redox activity of Li-rich NMC cathodes. Nat. Mater. 22(11), 1370–1379 (2023). https://doi.org/10.1038/s41563-023-01679-x
- K. Zhang, J. Qi, J. Song, Y. Zuo, Y. Yang et al., Sulfuration of Li-rich Mn-based cathode materials for multianionic redox and stabilized coordination environment. Adv. Mater. 34(11), e2109564 (2022). https://doi.org/10.1002/adma.202109564
- T. Wang, C. Zhang, S. Li, X. Shen, L. Zhou et al., Regulating anion redox and cation migration to enhance the structural stability of Li-rich layered oxides. ACS Appl. Mater. Interfaces 13(10), 12159–12168 (2021). https://doi.org/10.1021/acsami.1c01351
- S. Saha, G. Assat, M.T. Sougrati, D. Foix, H. Li et al., Exploring the bottlenecks of anionic redox in Li-rich layered sulfides. Nat. Energy 4(11), 977–987 (2019). https://doi.org/10.1038/s41560-019-0493-0
- F. Dogan, B.R. Long, J.R. Croy, K.G. Gallagher, H. Iddir et al., Re-entrant lithium local environments and defect driven electrochemistry of Li- and Mn-rich Li-ion battery cathodes. J. Am. Chem. Soc. 137(6), 2328–2335 (2015). https://doi.org/10.1021/ja511299y
- B. Xu, C.R. Fell, M. Chi, Y.S. Meng, Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: a joint experimental and theoretical study. Energy Environ. Sci. 4(6), 2223–2233 (2011). https://doi.org/10.1039/C1EE01131F
- W. He, W. Guo, H. Wu, L. Lin, Q. Liu et al., Challenges and recent advances in high capacity Li-rich cathode materials for high energy density lithium-ion batteries. Adv. Mater. 33(50), e2005937 (2021). https://doi.org/10.1002/adma.202005937
- M. Gaberšček, Understanding Li-based battery materials via electrochemical impedance spectroscopy. Nat. Commun. 12(1), 6513 (2021). https://doi.org/10.1038/s41467-021-26894-5
- D.X. Liu, J. Wang, K. Pan, J. Qiu, M. Canova et al., In situ quantification and visualization of lithium transport with neutrons. Angew. Chem. Int. Ed. 53(36), 9498–9502 (2014). https://doi.org/10.1002/anie.201404197
- Y.-C. Chien, H. Liu, A.S. Menon, W.R. Brant, D. Brandell et al., Rapid determination of solid-state diffusion coefficients in Li-based batteries via intermittent current interruption method. Nat. Commun. 14(1), 2289 (2023). https://doi.org/10.1038/s41467-023-37989-6
- Y. Cheng, L. Zhang, Q. Zhang, J. Li, Y. Tang et al., Understanding all solid-state lithium batteries through in situ transmission electron microscopy. Mater. Today 42, 137–161 (2021). https://doi.org/10.1016/j.mattod.2020.09.003
- Q. Xue, J. Li, G. Xu, H. Zhou, X. Wang et al., In situ polyaniline modified cathode material Li [Li0.2Mn0.54Ni0.13Co0.13]O2 with high rate capacity for lithium ion batteries. J. Mater. Chem. A 2(43), 18613–18623 (2014). https://doi.org/10.1039/C4TA04024D
- J. Chen, E. Quattrocchi, F. Ciucci, Y. Chen, Charging processes in lithium-oxygen batteries unraveled through the lens of the distribution of relaxation times. Chem 9(8), 2267–2281 (2023). https://doi.org/10.1016/j.chempr.2023.04.022
- S. Sun, C.-Z. Zhao, H. Yuan, Z.-H. Fu, X. Chen et al., Eliminating interfacial O-involving degradation in Li-rich Mn-based cathodes for all-solid-state lithium batteries. Sci. Adv. 8(47), eadd5189 (2022). https://doi.org/10.1126/sciadv.add5189
- W. Weppner, R.A. Huggins, Electrochemical investigation of the chemical diffusion, partial ionic conductivities, and other kinetic parameters in Li3Sb and Li3Bi. J. Solid State Chem. 22(3), 297–308 (1977). https://doi.org/10.1016/0022-4596(77)90006-8
- D. Rehnlund, Z. Wang, L. Nyholm, Lithium-diffusion induced capacity losses in lithium-based batteries. Adv. Mater. 34(19), e2108827 (2022). https://doi.org/10.1002/adma.202108827
- D.J. Lyons, J.L. Weaver, A.C. Co, Considerations in applying neutron depth profiling (NDP) to Li-ion battery research. J. Mater. Chem. A 10(5), 2336–2351 (2022). https://doi.org/10.1039/D1TA09639G
- B. Vadlamani, K. An, M. Jagannathan, K.S. Ravi Chandran, An in-situ electrochemical cell for neutron diffraction studies of phase transitions in small volume electrodes of Li-ion batteries. J. Electrochem. Soc. 161(10), A1731–A1741 (2014). https://doi.org/10.1149/2.0951410jes
- X. Zhang, T.W. Verhallen, F. Labohm, M. Wagemaker, Direct observation of Li-ion transport in electrodes under nonequilibrium conditions using neutron depth profiling. Adv. Energy Mater. 5(15), 1500498 (2015). https://doi.org/10.1002/aenm.201500498
- K.V. Graae, X. Li, D.R. Sørensen, E. Ayerbe, I. Boyano et al., Time and space resolved operando synchrotron X-ray and neutron diffraction study of NMC811/Si–Gr 5 Ah pouch cells. J. Power. Sources 570, 232993 (2023). https://doi.org/10.1016/j.jpowsour.2023.232993
- M. Strobl, M.E. Baur, S. Samothrakitis, F. Malamud, X. Zhang et al., Concurrent operando neutron imaging and diffraction analysis revealing spatial lithiation phase evolution in an ultra-thick graphite electrode. Adv. Energy Mater. 15(20), 2405238 (2025). https://doi.org/10.1002/aenm.202405238
- T. Yang, M. Yang, Z. Huang, R. Wang, W. Ji et al., Twinning mediated intralayer frustration governs structural degradation in layered Li-rich oxide cathode. Nat. Commun. 16(1), 6589 (2025). https://doi.org/10.1038/s41467-025-61386-w
- N. Šimić, A. Jodlbauer, M. Oberaigner, M. Nachtnebel, S. Mitsche et al., Phase transitions and ion transport in lithium iron phosphate by atomic-scale analysis to elucidate insertion and extraction processes in Li-ion batteries. Adv. Energy Mater. 14(34), 2304381 (2024). https://doi.org/10.1002/aenm.202304381
- Y. Gong, J. Zhang, L. Jiang, J.-A. Shi, Q. Zhang et al., In situ atomic-scale observation of electrochemical delithiation induced structure evolution of LiCoO2 cathode in a working all-solid-state battery. J. Am. Chem. Soc. 139(12), 4274–4277 (2017). https://doi.org/10.1021/jacs.6b13344
- J. Hwang, D. Kim, Unified design flow for facilitating fast Li kinetics in layered oxide cathodes. Energy Storage Mater. 69, 103412 (2024). https://doi.org/10.1016/j.ensm.2024.103412
- C. Zhang, B. Wei, M. Wang, D. Zhang, T. Uchiyama et al., Regulating oxygen covalent electron localization to enhance anionic redox reversibility of lithium-rich layered oxide cathodes. Energy Storage Mater. 46, 512–522 (2022). https://doi.org/10.1016/j.ensm.2022.01.038
- S. Ahn, J. Kim, B. Kim, S. Kim, First-principles study on small polaron and Li diffusion in layered LiCoO2. Phys. Chem. Chem. Phys. 25(40), 27848–27853 (2023). https://doi.org/10.1039/D3CP02998K
- H. Banerjee, C.P. Grey, A.J. Morris, Demystifying charge-compensation mechanisms and oxygen dimerization in Li-rich Li2NiO3cathodes. J. Mater. Chem. A 13(31), 25375–25383 (2025). https://doi.org/10.1039/d5ta03794h
- A.G. Squires, L. Ganeshkumar, C.N. Savory, S.R. Kavanagh, D.O. Scanlon, Oxygen dimerization as a defect-driven process in bulk LiNiO2. ACS Energy Lett. 9(8), 4180–4187 (2024). https://doi.org/10.1021/acsenergylett.4c01307
- Z. Lu, S. Hao, M. Aykol, Z. Yao, C. Wolverton, Lithium transport in crystalline and amorphous cathode coatings for Li-ion batteries. Chem. Mater. 36(20), 10205–10215 (2024). https://doi.org/10.1021/acs.chemmater.4c01881
- S.-L. Cui, X. Zhang, X.-W. Wu, S. Liu, Z. Zhou et al., Understanding the structure–performance relationship of lithium-rich cathode materials from an oxygen-vacancy perspective. ACS Appl. Mater. Interfaces 12(42), 47655–47666 (2020). https://doi.org/10.1021/acsami.0c14979
- A.M. Nolan, E.D. Wachsman, Y. Mo, Computation-guided discovery of coating materials to stabilize the interface between lithium garnet solid electrolyte and high-energy cathodes for all-solid-state lithium batteries. Energy Storage Mater. 41, 571–580 (2021). https://doi.org/10.1016/j.ensm.2021.06.027
- S. Röcken, J. Zavadlav, Accurate machine learning force fields via experimental and simulation data fusion. npj Comput. Mater. 10, 69 (2024). https://doi.org/10.1038/s41524-024-01251-4
- E.O. Pyzer-Knapp, J.W. Pitera, P.W.J. Staar, S. Takeda, T. Laino et al., Accelerating materials discovery using artificial intelligence, high performance computing and robotics. npj Comput. Mater. 8, 84 (2022). https://doi.org/10.1038/s41524-022-00765-z
- K. Choudhary, B. DeCost, C. Chen, A. Jain, F. Tavazza et al., Recent advances and applications of deep learning methods in materials science. npj Comput. Mater. 8, 59 (2022). https://doi.org/10.1038/s41524-022-00734-6
- A.Y.S. Eng, C.B. Soni, Y. Lum, E. Khoo, Z. Yao et al., Theory-guided experimental design in battery materials research. Sci. Adv. 8(19), eabm2422 (2022). https://doi.org/10.1126/sciadv.abm2422
- X. Shi, L. Zhou, Y. Huang, Y. Wu, Z. Hong, A review on the applications of graph neural networks in materials science at the atomic scale. Mater. Genome Eng. Adv. 2(2), e50 (2024). https://doi.org/10.1002/mgea.50
- R. Rodríguez-Pérez, J. Bajorath, Interpretation of compound activity predictions from complex machine learning models using local approximations and shapley values. J. Med. Chem. 63(16), 8761–8777 (2020). https://doi.org/10.1021/acs.jmedchem.9b01101
- X. He, Q. Bai, Y. Liu, A.M. Nolan, C. Ling et al., Crystal structural framework of lithium super-ionic conductors. Adv. Energy Mater. 9(43), 1902078 (2019). https://doi.org/10.1002/aenm.201902078
- Y. Chen, Z. Lun, X. Zhao, K.P. Koirala, L. Li et al., Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations. Nat. Mater. 23(4), 535–542 (2024). https://doi.org/10.1038/s41563-024-01800-8
- T. Kawakami, K. Nakayama, K. Sugawara, T. Sato, In-situ topotactic chemical reaction for spectroscopies. Electron. Struct. 6(3), 033001 (2024). https://doi.org/10.1088/2516-1075/ad5acb
References
H. Niu, N. Zhang, Y. Lu, Z. Zhang, M. Li et al., Strategies toward the development of high-energy-density lithium batteries. J. Energy Storage 88, 111666 (2024). https://doi.org/10.1016/j.est.2024.111666
L. Yang, K. Yang, J. Zheng, K. Xu, K. Amine et al., Harnessing the surface structure to enable high-performance cathode materials for lithium-ion batteries. Chem. Soc. Rev. 49(14), 4667–4680 (2020). https://doi.org/10.1039/D0CS00137F
X. Li, S. Yu, J. Peng, L. Liang, Q. Pan et al., Fundamentals, status and promise of Li-rich layered oxides for energy-dense Li-ion batteries. Small 21(17), e2500940 (2025). https://doi.org/10.1002/smll.202500940
M. Zhang, D.A. Kitchaev, Z. Lebens-Higgins, J. Vinckeviciute, M. Zuba et al., Pushing the limit of 3D transition metal-based layered oxides that use both cation and anion redox for energy storage. Nat. Rev. Mater. 7(7), 522–540 (2022). https://doi.org/10.1038/s41578-022-00416-1
A. Aghili Mehrizi, F. Yeganehdoust, A.K. Madikere Raghunatha Reddy, K. Zaghib, Challenges and issues facing ultrafast-charging lithium-ion batteries. Batteries 11(6), 209 (2025). https://doi.org/10.3390/batteries11060209
D. Chen, J. Ahn, G. Chen, An overview of cation-disordered lithium-excess rocksalt cathodes. ACS Energy Lett. 6, 1358–1376 (2021). https://doi.org/10.1021/acsenergylett.1c00203
H. Li, R. Fong, M. Woo, H. Ahmed, D.-H. Seo et al., Toward high-energy Mn-based disordered-rocksalt Li-ion cathodes. Joule 6(1), 53–91 (2022). https://doi.org/10.1016/j.joule.2021.11.005
A. Urban, J. Lee, G. Ceder, The configurational space of rocksalt-type oxides for high-capacity lithium battery electrodes. Adv. Energy Mater. 4(13), 1400478 (2014). https://doi.org/10.1002/aenm.201400478
Q. Huang, J. Liu, X. Chen, P. Zhang, L. Lu et al., Recent progress and challenges of Li-rich Mn-based cathode materials for solid-state lithium-ion batteries. Adv. Mater. 37(5), e2410006 (2025). https://doi.org/10.1002/adma.202410006
O. Sheng, C. Jin, X. Ding, T. Liu, Y. Wan et al., A decade of progress on solid-state electrolytes for secondary batteries: advances and contributions. Adv. Funct. Mater. 31(27), 2100891 (2021). https://doi.org/10.1002/adfm.202100891
Q. Li, D. Zhou, M. Chu, Z. Liu, L. Yang et al., A comprehensive understanding on the anionic redox chemistry of high-voltage cathode materials for high-energy-density lithium-ion batteries. Chem. Soc. Rev. 54(7), 3441–3474 (2025). https://doi.org/10.1039/D4CS00797B
J. Sang, B. Tang, K. Pan, Y.-B. He, Z. Zhou, Current status and enhancement strategies for all-solid-state lithium batteries. Acc. Mater. Res. 4(6), 472–483 (2023). https://doi.org/10.1021/accountsmr.2c00229
Z. Ju, X. Xu, X. Zhang, K.U. Raigama, G. Yu, Towards fast-charging high-energy lithium-ion batteries: from nano- to micro-structuring perspectives. Chem. Eng. J. 454, 140003 (2023). https://doi.org/10.1016/j.cej.2022.140003
Y. Zeng, B. Zhang, Y. Fu, F. Shen, Q. Zheng et al., Extreme fast charging of commercial Li-ion batteries via combined thermal switching and self-heating approaches. Nat. Commun. 14(1), 3229 (2023). https://doi.org/10.1038/s41467-023-38823-9
T.R. Tanim, Z. Yang, A.M. Colclasure, P.R. Chinnam, P. Gasper et al., Extended cycle life implications of fast charging for lithium-ion battery cathode. Energy Storage Mater. 41, 656–666 (2021). https://doi.org/10.1016/j.ensm.2021.07.001
Y. Zhang, C. Yin, B. Qiu, G. Chen, Y. Shang et al., Revealing Li-ion diffusion kinetic limitations in micron-sized Li-rich layered oxides. Energy Storage Mater. 53, 763–773 (2022). https://doi.org/10.1016/j.ensm.2022.10.008
L. Lu, Y. Hu, H. Jiang, C. Zhu, J. Chen et al., Revealing the electrochemical mechanism of cationic/anionic redox on Li-rich layered oxides via controlling the distribution of primary p size. ACS Appl. Mater. Interfaces 11(29), 25796–25803 (2019). https://doi.org/10.1021/acsami.9b03905
M.M. Thackeray, S.-H. Kang, C.S. Johnson, J.T. Vaughey, R. Benedek et al., Li2MnO3-stabilized LiMO2 (M = Mn, Ni, Co) electrodes for lithium-ion batteries. J. Mater. Chem. 17(30), 3112–3125 (2007). https://doi.org/10.1039/B702425H
K.A. Jarvis, Z. Deng, L.F. Allard, A. Manthiram, P.J. Ferreira, Atomic structure of a lithium-rich layered oxide material for lithium-ion batteries: evidence of a solid solution. Chem. Mater. 23(16), 3614–3621 (2011). https://doi.org/10.1021/cm200831c
H. Yu, R. Ishikawa, Y.-G. So, N. Shibata, T. Kudo et al., Direct atomic-resolution observation of two phases in the Li1.2Mn0.567Ni0.166Co0.067O2 cathode material for lithium-ion batteries. Angew. Chem. Int. Ed. 52(23), 5969–5973 (2013). https://doi.org/10.1002/anie.201301236
C. Genevois, H. Koga, L. Croguennec, M. Ménétrier, C. Delmas et al., Insight into the atomic structure of cycled lithium-rich layered oxide Li1.20Mn0.54Co0.13Ni0.13O2 using HAADF STEM and electron nanodiffraction. J. Phys. Chem. C 119(1), 75–83 (2015). https://doi.org/10.1021/jp509388j
S. Liu, B. Wang, X. Zhang, S. Zhao, Z. Zhang et al., Reviving the lithium-manganese-based layered oxide cathodes for lithium-ion batteries. Matter 4(5), 1511–1527 (2021). https://doi.org/10.1016/j.matt.2021.02.023
H. Zhuo, H. Peng, B. Xiao, Z. Wang, X. Liu et al., Atomic-scale revealing the structure distribution between LiMO2 and Li2MnO3 in Li-rich and Mn-based oxide cathode materials. Adv. Energy Mater. 13(14), 2203354 (2023). https://doi.org/10.1002/aenm.202203354
L. Wang, J.-L. Shi, H. Su, G. Li, M. Zubair et al., Composite-structure material design for high-energy lithium storage. Small 14(34), 1800887 (2018). https://doi.org/10.1002/smll.201800887
D. Eum, B. Kim, S.J. Kim, H. Park, J. Wu et al., Voltage decay and redox asymmetry mitigation by reversible cation migration in lithium-rich layered oxide electrodes. Nat. Mater. 19(4), 419–427 (2020). https://doi.org/10.1038/s41563-019-0572-4
N. Yabuuchi, R. Hara, M. Kajiyama, K. Kubota, T. Ishigaki et al., New O2/P2-type Li-excess layered manganese oxides as promising multi-functional electrode materials for rechargeable Li/Na batteries. Adv. Energy Mater. 4(13), 1301453 (2014). https://doi.org/10.1002/aenm.201301453
D. Luo, H. Zhu, Y. Xia, Z. Yin, Y. Qin et al., A Li-rich layered oxide cathode with negligible voltage decay. Nat. Energy 8(10), 1078–1087 (2023). https://doi.org/10.1038/s41560-023-01289-6
J. Feng, Y.-S. Jiang, F.-D. Yu, W. Ke, L.-F. Que et al., Understanding Li roles in chemical reversibility of O2−type Li-rich layered cathode materials. J. Energy Chem. 66, 666–675 (2022). https://doi.org/10.1016/j.jechem.2021.08.064
X. Cao, H. Li, Y. Qiao, M. Jia, P. He et al., Achieving stable anionic redox chemistry in Li-excess O2-type layered oxide cathode via chemical ion-exchange strategy. Energy Storage Mater. 38, 1–8 (2021). https://doi.org/10.1016/j.ensm.2021.02.047
A. Gao, Y. Sun, Q. Zhang, J. Zheng, X. Lu, Evolution of Ni/Li antisites under the phase transition of a layered LiNi1/3Co1/3Mn1/3O2 cathode. J. Mater. Chem. A 8(13), 6337–6348 (2020). https://doi.org/10.1039/D0TA01642J
P. Liu, H. Zhang, W. He, T. Xiong, Y. Cheng et al., Lithium deficiencies engineering in Li-rich layered oxide Li1.098Mn0.533Ni0.113Co0.138O2 for high-stability cathode. J. Am. Chem. Soc. 141(27), 10876–10882 (2019). https://doi.org/10.1021/jacs.9b04974
C. Wang, R. Wang, Z. Huang, M. Chu, W. Ji et al., Unveiling the migration behavior of lithium ions in NCM/Graphite full cell via in operando neutron diffraction. Energy Storage Mater. 44, 1–9 (2022). https://doi.org/10.1016/j.ensm.2021.09.032
W. Zeng, W. Shu, J. Zhu, F. Xia, J. Wang et al., Stacking fault slows down ionic transport kinetics in lithium-rich layered oxides. ACS Energy Lett. 9(2), 346–354 (2024). https://doi.org/10.1021/acsenergylett.3c02502
Y. Song, X. Zhao, C. Wang, H. Bi, J. Zhang et al., Insight into the atomic structure of Li2MnO3 in Li-rich Mn-based cathode materials and the impact of its atomic arrangement on electrochemical performance. J. Mater. Chem. A 5(22), 11214–11223 (2017). https://doi.org/10.1039/C7TA02151H
G. Assat, D. Foix, C. Delacourt, A. Iadecola, R. Dedryvère et al., Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes. Nat. Commun. 8(1), 2219 (2017). https://doi.org/10.1038/s41467-017-02291-9
X. Yu, Y. Lyu, L. Gu, H. Wu, S.-M. Bak et al., Understanding the rate capability of high-energy-density Li-rich layered Li1.2Ni0.15Co0.1Mn0.55O2 cathode materials. Adv. Energy Mater. 4(5), 1300950 (2014). https://doi.org/10.1002/aenm.201300950
N. Li, J. Wu, S. Hwang, J.K. Papp, W.H. Kan et al., Enabling facile anionic kinetics through cationic redox mediator in Li-rich layered cathodes. ACS Energy Lett. 5(11), 3535–3543 (2020). https://doi.org/10.1021/acsenergylett.0c01880
J. Lee, A. Urban, X. Li, D. Su, G. Hautier et al., Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science 343(6170), 519–522 (2014). https://doi.org/10.1126/science.1246432
K. Kang, D. Morgan, G. Ceder, First principles study of Li diffusion in I-Li2NiO2 structure. Phys. Rev. B 79, 014305 (2009). https://doi.org/10.1103/physrevb.79.014305
S. Jiao, J. Wang, Y.-S. Hu, X. Yu, H. Li, High-capacity oxide cathode beyond 300 mAh/g: focus review. ACS Energy Lett. 8(7), 3025–3037 (2023). https://doi.org/10.1021/acsenergylett.3c00563
K. Wang, C. Hu, C. Huang, C. Song, W. Xu et al., Robust surface-engineered Li5FeO4 with enhanced air tolerance and powerful prelithiation capability for lithium-ion battery cathodes. Ind. Eng. Chem. Res. 64(43), 20658–20670 (2025). https://doi.org/10.1021/acs.iecr.5c02536
S. Narukawa, Y. Takeda, M. Nishijima, N. Imanishi, O. Yamamoto et al., Anti-fluorite type Li6CoO4, Li5FeO4, and Li6MnO4 as the cathode for lithium secondary batteries. Solid State Ion. 122(1–4), 59–64 (1999). https://doi.org/10.1016/S0167-2738(99)00018-1
X. Zhu, N. Chen, F. Lian, Y. Song, Y. Li, First principle calculation of lithiation/delithiation voltage in Li-ion battery materials. Chin. Sci. Bull. 56(30), 3229–3232 (2011). https://doi.org/10.1007/s11434-011-4705-7
A. Maria Augustine, V. Sudarsanan, P. Ravindran, Ti substitution in Li5FeO4: a Li-rich cathode material for Li-ion batteries from first principles calculations. ECS J. Solid State Sci. Technol. 10(10), 101006 (2021). https://doi.org/10.1149/2162-8777/ac2d06
W.E. Gent, K. Lim, Y. Liang, Q. Li, T. Barnes et al., Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides. Nat. Commun. 8(1), 2091 (2017). https://doi.org/10.1038/s41467-017-02041-x
W. Hua, S. Wang, M. Knapp, S.J. Leake, A. Senyshyn et al., Structural insights into the formation and voltage degradation of lithium- and manganese-rich layered oxides. Nat. Commun. 10(1), 5365 (2019). https://doi.org/10.1038/s41467-019-13240-z
X. Li, Y. Zhang, B. Qiu, G. Chen, Y. Zhou et al., Dependence of initial capacity irreversibility on oxygen framework chemistry in Li-rich layered cathode oxides. Energy Environ. Mater. 7(5), e12722 (2024). https://doi.org/10.1002/eem2.12722
X. He, H. Sun, X. Ding, K. Zhao, Grain boundaries and their impact on Li kinetics in layered-oxide cathodes for Li-ion batteries. J. Phys. Chem. C 125(19), 10284–10294 (2021). https://doi.org/10.1021/acs.jpcc.1c02400
J. Bareño, M. Balasubramanian, S.H. Kang, J.G. Wen, C.H. Lei et al., Long-range and local structure in the layered oxide Li1.2Co0.4Mn0.4O2. Chem. Mater. 23(8), 2039–2050 (2011). https://doi.org/10.1021/cm200250a
Y. Huang, L. Liu, M. Gao, Molecular dynamics study on the Li diffusion mechanism and delithiation process of Li2MnO3. Solid State Ionics 346, 115195 (2020). https://doi.org/10.1016/j.ssi.2019.115195
K. Kang, Y.S. Meng, C.P. Grey, G. Ceder, Electrodes with high power and high capacity for rechargeable lithium batteries. Science 311(5763), 977–980 (2006). https://doi.org/10.1126/science.1122152
A. Grenier, P.J. Reeves, H. Liu, I.D. Seymour, K. Märker et al., Intrinsic kinetic limitations in substituted lithium-layered transition-metal oxide electrodes. J. Am. Chem. Soc. 142(15), 7001–7011 (2020). https://doi.org/10.1021/jacs.9b13551
D. Eum, B. Kim, J.-H. Song, H. Park, H.-Y. Jang et al., Coupling structural evolution and oxygen-redox electrochemistry in layered transition metal oxides. Nat. Mater. 21(6), 664–672 (2022). https://doi.org/10.1038/s41563-022-01209-1
F. Zheng, S. Zheng, P. Zhang, X. Zhang, S. Wu et al., Impact of structural transformation on electrochemical performances of Li-rich cathode materials: the case of Li2RuO3. J. Phys. Chem. C 123(22), 13491–13499 (2019). https://doi.org/10.1021/acs.jpcc.9b02887
W. Song, M.A. Pérez-Osorio, J. Chen, Z. Ding, J.-J. Marie et al., Visualization of tetrahedral Li in the alkali layers of Li-rich layered metal oxides. J. Am. Chem. Soc. 146(34), 23814–23824 (2024). https://doi.org/10.1021/jacs.4c05556
Z. Liu, Y. Zeng, J. Tan, H. Wang, Y. Zhu et al., Revealing the degradation pathways of layered Li-rich oxide cathodes. Nat. Nanotechnol. 19(12), 1821–1830 (2024). https://doi.org/10.1038/s41565-024-01773-4
X. He, J. Wu, Z. Zhu, H. Liu, N. Li et al., Chemical and structural evolutions of Li–Mn-rich layered electrodes at different current densities. Energy Environ. Sci. 15(10), 4137–4147 (2022). https://doi.org/10.1039/D2EE01229D
E. Boivin, N. Guerrini, R.A. House, J.G. Lozano, L. Jin et al., The role of Ni and Co in suppressing O-loss in Li-rich layered cathodes. Adv. Funct. Mater. 31(2), 2003660 (2021). https://doi.org/10.1002/adfm.202003660
C. Yin, L. Wan, B. Qiu, F. Wang, W. Jiang et al., Boosting energy efficiency of Li-rich layered oxide cathodes by tuning oxygen redox kinetics and reversibility. Energy Storage Mater. 35, 388–399 (2021). https://doi.org/10.1016/j.ensm.2020.11.034
Z. Yang, J. Zhong, Y. Liu, Z. Li, J. Li et al., Unveiling the effect of voltage regulation system on the structure and electrochemical properties of lithium-rich cathode materials. J. Electrochem. Soc. 166(8), A1481–A1489 (2019). https://doi.org/10.1149/2.0371908jes
Y. Zhang, A. Hu, J. Liu, Z. Xu, L. Mu et al., Investigating p size-dependent redox kinetics and charge distribution in disordered rocksalt cathodes. Adv. Funct. Mater. 32(17), 2110502 (2022). https://doi.org/10.1002/adfm.202110502
S. Tu, Z. Lu, M. Zheng, Z. Chen, X. Wang et al., Single-layer-p electrode design for practical fast-charging lithium-ion batteries. Adv. Mater. 34(39), e2202892 (2022). https://doi.org/10.1002/adma.202202892
D. Hu, Y. Su, L. Chen, N. Li, L. Bao et al., The mechanism of side reaction induced capacity fading of Ni-rich cathode materials for lithium ion batteries. J. Energy Chem. 58, 1–8 (2021). https://doi.org/10.1016/j.jechem.2020.09.031
B. Li, K. Zhang, Y. Yang, Y. Zuo, X. Li et al., Perspectives on the practicability of Li-rich NMC layered oxide cathodes. Adv. Mater. 36(30), e2400259 (2024). https://doi.org/10.1002/adma.202400259
N. Zhang, B. Wang, F. Jin, Y. Chen, Y. Jiang et al., Modified cathode-electrolyte interphase toward high-performance batteries. Cell Rep. Phys. Sci. 3(12), 101197 (2022). https://doi.org/10.1016/j.xcrp.2022.101197
T. Liu, J. Liu, L. Li, L. Yu, J. Diao et al., Origin of structural degradation in Li-rich layered oxide cathode. Nature 606(7913), 305–312 (2022). https://doi.org/10.1038/s41586-022-04689-y
P. Zhang, X. Zhai, H. Huang, J. Zhou, X. Li et al., Suppression of structural phase transformation of Li-rich Mn-based layered cathode materials with Na ion substitution strategy. Electrochim. Acta 349, 136402 (2020). https://doi.org/10.1016/j.electacta.2020.136402
A. Song, W. Zhang, L. Ma, Y. Lai, Y. Zhao et al., Decoupling ion-electron transport in thick solid-state battery electrodes. ACS Energy Lett. 9(10), 5027–5036 (2024). https://doi.org/10.1021/acsenergylett.4c01889
Y. Dong, J. Li, Oxide cathodes: functions, instabilities, self healing, and degradation mitigations. Chem. Rev. 123(2), 811–833 (2023). https://doi.org/10.1021/acs.chemrev.2c00251
T. Kim, L.K. Ono, Y. Qi, Understanding the active formation of a cathode–electrolyte interphase (CEI) layer with energy level band bending for lithium-ion batteries. J. Mater. Chem. A 11(1), 221–231 (2023). https://doi.org/10.1039/D2TA07565B
Q. Jiang, M. Li, J. Li, J. Wang, G. Zhang et al., LiF-rich cathode electrolyte interphases homogenizing Li+ fluxes toward stable interface in Li-rich Mn-based cathodes. Adv. Mater. 37(15), e2417620 (2025). https://doi.org/10.1002/adma.202417620
P. Yan, J. Zheng, M. Gu, J. Xiao, J.-G. Zhang et al., Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries. Nat. Commun. 8, 14101 (2017). https://doi.org/10.1038/ncomms14101
M. Xu, M. Zhao, M. Hong, M. Zheng, J. Nai et al., Upcycling of air-degraded Ni-rich cathodes via in situ surface reconstruction. ACS Energy Lett. 10(7), 3223–3230 (2025). https://doi.org/10.1021/acsenergylett.5c00581
D. Xu, C. Yang, A. Yang, X. Liu, M. Wang et al., Nonflammable electrolyte with weak-solvation structure for stable NCM811 cathode under high temperature. J. Energy Chem. 104, 111–117 (2025). https://doi.org/10.1016/j.jechem.2024.12.051
M. Zheng, T. Liu, J. Wu, X. Tao, Z. Li et al., Voltage-induced bromide redox enables capacity restoration of fast-charging batteries. Adv. Mater. 37(7), e2414207 (2025). https://doi.org/10.1002/adma.202414207
W. Wei, L. Chen, A. Pan, D.G. Ivey, Roles of surface structure and chemistry on electrochemical processes in lithium-rich layered oxide cathodes. Nano Energy 30, 580–602 (2016). https://doi.org/10.1016/j.nanoen.2016.10.066
Y. Li, W. Li, R. Shimizu, D. Cheng, H. Nguyen et al., Elucidating the effect of borate additive in high-voltage electrolyte for Li-rich layered oxide materials. Adv. Energy Mater. 12(11), 2103033 (2022). https://doi.org/10.1002/aenm.202103033
J. Zhao, Y. Liang, X. Zhang, Z. Zhang, E. Wang et al., In situ construction of uniform and robust cathode–electrolyte interphase for Li-rich layered oxides. Adv. Funct. Mater. 31(8), 2009192 (2021). https://doi.org/10.1002/adfm.202009192
X. Gou, Z. Hao, Z. Hao, G. Yang, Z. Yang et al., In situ surface self-reconstruction strategies in Li-rich Mn-based layered cathodes for energy-dense Li-ion batteries. Adv. Funct. Mater. 32(18), 2112088 (2022). https://doi.org/10.1002/adfm.202112088
F. Ning, B. Li, J. Song, Y. Zuo, H. Shang et al., Inhibition of oxygen dimerization by local symmetry tuning in Li-rich layered oxides for improved stability. Nat. Commun. 11(1), 4973 (2020). https://doi.org/10.1038/s41467-020-18423-7
A.O. Kondrakov, A. Schmidt, J. Xu, H. Geßwein, R. Mönig et al., Anisotropic lattice strain and mechanical degradation of high- and low-nickel NCM cathode materials for Li-ion batteries. J. Phys. Chem. C 121(6), 3286–3294 (2017). https://doi.org/10.1021/acs.jpcc.6b12885
H. Liu, Y. Chen, S. Hy, K. An, S. Venkatachalam et al., Operando lithium dynamics in the Li-rich layered oxide cathode material via neutron diffraction. Adv. Energy Mater. 6(7), 1502143 (2016). https://doi.org/10.1002/aenm.201502143
S. Hu, Y. Li, Y. Chen, J. Peng, T. Zhou et al., Insight of a phase compatible surface coating for long-durable Li-rich layered oxide cathode. Adv. Energy Mater. 9(34), 1901795 (2019). https://doi.org/10.1002/aenm.201901795
C. Shen, Y. Liu, L. Hu, W. Li, X. Liu et al., Regulating anionic redox activity of lithium-rich layered oxides via LiNbO3 integrated modification. Nano Energy 101, 107555 (2022). https://doi.org/10.1016/j.nanoen.2022.107555
J. Liu, J. Wang, Y. Ni, Y. Zhang, J. Luo et al., Spinel/lithium-rich manganese oxide hybrid nanofibers as cathode materials for rechargeable lithium-ion batteries. Small Methods 3(12), 1900350 (2019). https://doi.org/10.1002/smtd.201900350
Y. Liu, Z. Yang, J. Zhong, J. Li, R. Li et al., Surface-functionalized coating for lithium-rich cathode material to achieve ultra-high rate and excellent cycle performance. ACS Nano 13(10), 11891–11900 (2019). https://doi.org/10.1021/acsnano.9b05960
W. Zhu, Z. Tai, C. Shu, S. Chong, S. Guo et al., The superior electrochemical performance of a Li-rich layered cathode material with Li-rich spinel Li4Mn5O12 and MgF2 double surface modifications. J. Mater. Chem. A 8(16), 7991–8001 (2020). https://doi.org/10.1039/D0TA00355G
P. Yang, S. Zhang, Z. Wei, X. Guan, J. Xia et al., A gradient doping strategy toward superior electrochemical performance for Li-rich Mn-based cathode materials. Small 19(20), e2207797 (2023). https://doi.org/10.1002/smll.202207797
S. Li, L. Yang, Z. Liu, C. Zhang, X. Shen et al., Surface Al-doping for compromise between facilitating oxygen redox and enhancing structural stability of Li-rich layered oxide. Energy Storage Mater. 55, 356–363 (2023). https://doi.org/10.1016/j.ensm.2022.12.006
E. Wang, D. Xiao, T. Wu, X. Liu, Y. Zhou et al., Al/Ti synergistic doping enhanced cycle stability of Li-rich layered oxides. Adv. Funct. Mater. 32(26), 2201744 (2022). https://doi.org/10.1002/adfm.202201744
G. Chen, J. An, Y. Meng, C. Yuan, B. Matthews et al., Cation and anion co-doping synergy to improve structural stability of Li- and Mn-rich layered cathode materials for lithium-ion batteries. Nano Energy 57, 157–165 (2019). https://doi.org/10.1016/j.nanoen.2018.12.049
T. Wu, X. Zhang, S. Liu, Z. Zhuo, W. Yang et al., Dual-gradient construction on Li-rich cathodes for high stability lithium battery. Adv. Funct. Mater. 35(30), 2425669 (2025). https://doi.org/10.1002/adfm.202425669
S. Li, Y. Liu, Y. Zhang, G. Gao, W. Guo et al., Multi-functionalized full-interface integrated engineering towards highly reversible Li-rich Mn-based cathode. Energy Storage Mater. 66, 103241 (2024). https://doi.org/10.1016/j.ensm.2024.103241
W. He, P. Liu, Y. Zhang, J. Lin, B. Qu et al., Utilizing the different distribution habit of La and Zr in Li-rich Mn-based cathode to achieve fast lithium-ion diffusion kinetics. J. Power. Sources 499, 229915 (2021). https://doi.org/10.1016/j.jpowsour.2021.229915
R. Yu, M.N. Banis, C. Wang, B. Wu, Y. Huang et al., Tailoring bulk Li+ ion diffusion kinetics and surface lattice oxygen activity for high-performance lithium-rich manganese-based layered oxides. Energy Storage Mater. 37, 509–520 (2021). https://doi.org/10.1016/j.ensm.2021.02.025
Z. Ye, B. Zhang, T. Chen, Z. Wu, D. Wang et al., A simple gas–solid treatment for surface modification of Li-rich oxides cathodes. Angew. Chem. Int. Ed. 60(43), 23248–23255 (2021). https://doi.org/10.1002/anie.202107955
X. Zhang, Y. Yang, X. Li, H. Zhang, H. Yue et al., A low-energy-consumption method simultaneously achieving rocksalt domains coating and Al-doping for Li-rich layered cathode material. Chem. Eng. J. 511, 161932 (2025). https://doi.org/10.1016/j.cej.2025.161932
R. Amin, U. Nisar, M.M. Rahman, M. Dixit, A. Abouimrane et al., Prospects of polymer coatings for all solid-state and emerging Li-ion batteries. J. Mater. Chem. A 12(24), 14186–14205 (2024). https://doi.org/10.1039/D4TA01061B
X. Meng, Atomic layer deposition of solid-state electrolytes for next-generation lithium-ion batteries and beyond: opportunities and challenges. Energy Storage Mater. 30, 296–328 (2020). https://doi.org/10.1016/j.ensm.2020.05.001
S. Hiroi, M. Oishi, K. Ohara, K. Shimoda, D. Kabutan et al., Adaptive cation pillar effects achieving high capacity in Li-rich layered oxide, Li2MnO3-LiMeO2 (Me = Ni, Co, Mn). Small 18(42), 2203412 (2022). https://doi.org/10.1002/smll.202203412
Z. Sun, L. Xu, C. Dong, H. Zhang, M. Zhang et al., A facile gaseous sulfur treatment strategy for Li-rich and Ni-rich cathode materials with high cycling and rate performance. Nano Energy 63, 103887 (2019). https://doi.org/10.1016/j.nanoen.2019.103887
J. Meng, L. Xu, Q. Ma, M. Yang, Y. Fang et al., Modulating crystal and interfacial properties by W-gradient doping for highly stable and long life Li-rich layered cathodes. Adv. Funct. Mater. 32(19), 2113013 (2022). https://doi.org/10.1002/adfm.202113013
J. Mei, Y. Chen, W. Xu, W. He, L. Wang et al., Multi-strategy synergistic Li-rich layered oxides with fluorine-doping and surface coating of oxygen vacancy bearing CeO2 to achieve excellent cycling stability. Chem. Eng. J. 431, 133799 (2022). https://doi.org/10.1016/j.cej.2021.133799
Q. Ma, Z. Chen, S. Zhong, J. Meng, F. Lai et al., Na-substitution induced oxygen vacancy achieving high transition metal capacity in commercial Li-rich cathode. Nano Energy 81, 105622 (2021). https://doi.org/10.1016/j.nanoen.2020.105622
J. Hu, F. Wang, H. Guo, K. Wu, J. Xie et al., Surface engineering of lithium-rich manganese-based cathodes: unlocking high capacity and long cycle life in lithium-ion batteries. Chem. Eng. J. 523, 168905 (2025). https://doi.org/10.1016/j.cej.2025.168905
Y. Zhang, W. Zhang, S. Shen, X. Yan, A. Wu et al., Hollow porous bowl-shaped lithium-rich cathode material for lithium-ion batteries with exceptional rate capability and stability. J. Power. Sources 380, 164–173 (2018). https://doi.org/10.1016/j.jpowsour.2018.01.084
B. Qiu, C. Yin, Y. Xia, Z. Liu, Synthesis of three-dimensional nanoporous Li-rich layered cathode oxides for high volumetric and power energy density lithium-ion batteries. ACS Appl. Mater. Interfaces 9(4), 3661–3666 (2017). https://doi.org/10.1021/acsami.6b14169
M. Xu, L. Fei, W. Zhang, T. Li, W. Lu et al., Tailoring anisotropic Li-ion transport tunnels on orthogonally arranged Li-rich layered oxide nanoplates toward high-performance Li-ion batteries. Nano Lett. 17(3), 1670–1677 (2017). https://doi.org/10.1021/acs.nanolett.6b04951
Y. Liu, J. Wang, J. Wu, Z. Ding, P. Yao et al., 3D cube-maze-like Li-rich layered cathodes assembled from 2D porous nanosheets for enhanced cycle stability and rate capability of lithium-ion batteries. Adv. Energy Mater. 10(5), 1903139 (2020). https://doi.org/10.1002/aenm.201903139
Z. Fang, W. Li, B. Zhao, J. Bai, K. Li et al., P size and p-size distribution effects on Li+ extraction/insertion kinetics for Li-rich Mn-based oxides. ACS Appl. Energy Mater. 4(10), 10986–10997 (2021). https://doi.org/10.1021/acsaem.1c01941
Y. Liu, C. Zhang, L. Lin, X. Ai, S. Gui et al., Intrinsic highly conductive and mechanically robust Li-rich cathode materials enabled by microstructure engineering for enhanced electrochemical properties. Adv. Funct. Mater. 34(6), 2308494 (2024). https://doi.org/10.1002/adfm.202308494
J. Langdon, A. Manthiram, A perspective on single-crystal layered oxide cathodes for lithium-ion batteries. Energy Storage Mater. 37, 143–160 (2021). https://doi.org/10.1016/j.ensm.2021.02.003
Y. Yang, C. Gao, T. Luo, J. Song, T. Yang et al., Unlocking the potential of Li-rich Mn-based oxides for high-rate rechargeable lithium-ion batteries. Adv. Mater. 35(52), 2307138 (2023). https://doi.org/10.1002/adma.202307138
Y. Li, T. Sun, C. Yang, Y. Su, C. Liu et al., Li-rich oxide micro-bricks with exposed {010} planes to construct ultrahigh-compaction hierarchical cathodes for Li-ion batteries. eScience 5(5), 100405 (2025). https://doi.org/10.1016/j.esci.2025.100405
X. Gao, L. Wang, J. Guo, S. Li, H. Zhang et al., Lattice engineering toward extraordinary structural stability of high-performance single-crystal Li-rich layered oxides cathodes. Adv. Funct. Mater. 34(46), 2407692 (2024). https://doi.org/10.1002/adfm.202407692
B. Qiu, M. Zhang, L. Wu, J. Wang, Y. Xia et al., Gas–solid interfacial modification of oxygen activity in layered oxide cathodes for lithium-ion batteries. Nat. Commun. 7, 12108 (2016). https://doi.org/10.1038/ncomms12108
T. Li, Y. Mao, X. Liu, W. Wang, Y. Li et al., Controllable oxygen vacancies (in surface and bulk) to suppress the voltage decay of Li-rich layered cathode. Appl. Surf. Sci. 657, 159841 (2024). https://doi.org/10.1016/j.apsusc.2024.159841
Z. Su, Z. Guo, H. Xie, M. Qu, G. Peng et al., In situ surface reaction for the preparation of high-performance Li-rich Mn-based cathode materials with integrated surface functionalization. ACS Appl. Mater. Interfaces 16(30), 39447–39459 (2024). https://doi.org/10.1021/acsami.4c08440
Z. Dai, Z. Li, R. Chen, F. Wu, L. Li, Defective oxygen inert phase stabilized high-voltage nickel-rich cathode for high-energy lithium-ion batteries. Nat. Commun. 14(1), 8087 (2023). https://doi.org/10.1038/s41467-023-43792-0
P.M. Csernica, S.S. Kalirai, W.E. Gent, K. Lim, Y.-S. Yu et al., Persistent and partially mobile oxygen vacancies in Li-rich layered oxides. Nat. Energy 6(6), 642–652 (2021). https://doi.org/10.1038/s41560-021-00832-7
Y. Hao, X. Li, W. Liu, J. Wang, H. Shan et al., Interfacial Mn vacancy for Li-rich Mn-based oxide cathodes. ACS Appl. Mater. Interfaces 14(19), 22161–22169 (2022). https://doi.org/10.1021/acsami.2c03635
D. Luo, G. Li, C. Fu, J. Zheng, J. Fan et al., A new spinel-layered Li-rich microsphere as a high-rate cathode material for Li-ion batteries. Adv. Energy Mater. 4(11), 1400062 (2014). https://doi.org/10.1002/aenm.201400062
L. Xu, M. Han, X. Shen, J. Wang, N. Li et al., Revisiting the defect-rich Li─Mn─O structure with superior kinetics for high-power Li-ion batteries. Adv. Funct. Mater. 35(52), e15105 (2025). https://doi.org/10.1002/adfm.202515105
X. Ding, D. Luo, J. Cui, H. Xie, Q. Ren et al., An ultra-long-life lithium-rich Li1.2Mn0.6Ni0.2O2 cathode by three-in-one surface modification for lithium-ion batteries. Angew. Chem. Int. Ed. 132(20), 7852–7856 (2020). https://doi.org/10.1002/ange.202000628
G. Choi, U. Chang, J. Lee, K. Park, H. Kwon et al., Unraveling and regulating superstructure domain dispersion in lithium-rich layered oxide cathodes for high stability and reversibility. Energy Environ. Sci. 17(13), 4634–4645 (2024). https://doi.org/10.1039/d4ee00487f
J. Ai, X. Zhao, X. Cao, L. Xu, P. Wu et al., Impact of lithium sources on growth process and structural stability of single-crystalline Li-rich layered cathodes. Batter. Supercaps 8(2), e202400425 (2025). https://doi.org/10.1002/batt.202400425
Z. Zheng, F. Bei, T. Hui, H. Yu, H. Qian et al., Lithium salt preprocessing calcination strategy for a more stable layered structure of lithium-rich manganese-based cathodes. J. Power. Sources 620, 235232 (2024). https://doi.org/10.1016/j.jpowsour.2024.235232
F. Wu, N. Li, Y. Su, H. Shou, L. Bao et al., Spinel/layered heterostructured cathode material for high-capacity and high-rate Li-ion batteries. Adv. Mater. 25(27), 3722–3726 (2013). https://doi.org/10.1002/adma.201300598
E.-S. Lee, A. Huq, H.-Y. Chang, A. Manthiram, High-voltage, high-energy layered-spinel composite cathodes with superior cycle life for lithium-ion batteries. Chem. Mater. 24(3), 600–612 (2012). https://doi.org/10.1021/cm2034992
D. Wang, R. Yu, X. Wang, L. Ge, X. Yang, Dependence of structure and temperature for lithium-rich layered-spinel microspheres cathode material of lithium ion batteries. Sci. Rep. 5, 8403 (2015). https://doi.org/10.1038/srep08403
R. Zhang, H. Zhou, T. Shao, Q. Lian, M. Hu et al., High-entropy modulated high-spin localized cobalt sites enhance catalytic ozonation for efficient odor control. Angew. Chem. Int. Ed. 64(29), e202507109 (2025). https://doi.org/10.1002/anie.202507109
Q. Wang, M. Yao, A. Zhu, Q. Wang, H. Wu et al., Semi-metallic superionic layers suppressing voltage fading of Li-rich layered oxide towards superior-stable Li-ion batteries. Angew. Chem. Int. Ed. 62(37), e202309049 (2023). https://doi.org/10.1002/anie.202309049
L. Silvestri, A. Celeste, M. Tuccillo, S. Brutti, Li-rich layered oxides: structure and doping strategies to enable co-poor/co-free cathodes for Li-ion batteries. Crystals 13(2), 204 (2023). https://doi.org/10.3390/cryst13020204
B. Li, K. Kumar, I. Roy, A.V. Morozov, O.V. Emelyanova et al., Capturing dynamic ligand-to-metal charge transfer with a long-lived cationic intermediate for anionic redox. Nat. Mater. 21(10), 1165–1174 (2022). https://doi.org/10.1038/s41563-022-01278-2
B. Li, Z. Zhuo, L. Zhang, A. Iadecola, X. Gao et al., Decoupling the roles of Ni and Co in anionic redox activity of Li-rich NMC cathodes. Nat. Mater. 22(11), 1370–1379 (2023). https://doi.org/10.1038/s41563-023-01679-x
K. Zhang, J. Qi, J. Song, Y. Zuo, Y. Yang et al., Sulfuration of Li-rich Mn-based cathode materials for multianionic redox and stabilized coordination environment. Adv. Mater. 34(11), e2109564 (2022). https://doi.org/10.1002/adma.202109564
T. Wang, C. Zhang, S. Li, X. Shen, L. Zhou et al., Regulating anion redox and cation migration to enhance the structural stability of Li-rich layered oxides. ACS Appl. Mater. Interfaces 13(10), 12159–12168 (2021). https://doi.org/10.1021/acsami.1c01351
S. Saha, G. Assat, M.T. Sougrati, D. Foix, H. Li et al., Exploring the bottlenecks of anionic redox in Li-rich layered sulfides. Nat. Energy 4(11), 977–987 (2019). https://doi.org/10.1038/s41560-019-0493-0
F. Dogan, B.R. Long, J.R. Croy, K.G. Gallagher, H. Iddir et al., Re-entrant lithium local environments and defect driven electrochemistry of Li- and Mn-rich Li-ion battery cathodes. J. Am. Chem. Soc. 137(6), 2328–2335 (2015). https://doi.org/10.1021/ja511299y
B. Xu, C.R. Fell, M. Chi, Y.S. Meng, Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: a joint experimental and theoretical study. Energy Environ. Sci. 4(6), 2223–2233 (2011). https://doi.org/10.1039/C1EE01131F
W. He, W. Guo, H. Wu, L. Lin, Q. Liu et al., Challenges and recent advances in high capacity Li-rich cathode materials for high energy density lithium-ion batteries. Adv. Mater. 33(50), e2005937 (2021). https://doi.org/10.1002/adma.202005937
M. Gaberšček, Understanding Li-based battery materials via electrochemical impedance spectroscopy. Nat. Commun. 12(1), 6513 (2021). https://doi.org/10.1038/s41467-021-26894-5
D.X. Liu, J. Wang, K. Pan, J. Qiu, M. Canova et al., In situ quantification and visualization of lithium transport with neutrons. Angew. Chem. Int. Ed. 53(36), 9498–9502 (2014). https://doi.org/10.1002/anie.201404197
Y.-C. Chien, H. Liu, A.S. Menon, W.R. Brant, D. Brandell et al., Rapid determination of solid-state diffusion coefficients in Li-based batteries via intermittent current interruption method. Nat. Commun. 14(1), 2289 (2023). https://doi.org/10.1038/s41467-023-37989-6
Y. Cheng, L. Zhang, Q. Zhang, J. Li, Y. Tang et al., Understanding all solid-state lithium batteries through in situ transmission electron microscopy. Mater. Today 42, 137–161 (2021). https://doi.org/10.1016/j.mattod.2020.09.003
Q. Xue, J. Li, G. Xu, H. Zhou, X. Wang et al., In situ polyaniline modified cathode material Li [Li0.2Mn0.54Ni0.13Co0.13]O2 with high rate capacity for lithium ion batteries. J. Mater. Chem. A 2(43), 18613–18623 (2014). https://doi.org/10.1039/C4TA04024D
J. Chen, E. Quattrocchi, F. Ciucci, Y. Chen, Charging processes in lithium-oxygen batteries unraveled through the lens of the distribution of relaxation times. Chem 9(8), 2267–2281 (2023). https://doi.org/10.1016/j.chempr.2023.04.022
S. Sun, C.-Z. Zhao, H. Yuan, Z.-H. Fu, X. Chen et al., Eliminating interfacial O-involving degradation in Li-rich Mn-based cathodes for all-solid-state lithium batteries. Sci. Adv. 8(47), eadd5189 (2022). https://doi.org/10.1126/sciadv.add5189
W. Weppner, R.A. Huggins, Electrochemical investigation of the chemical diffusion, partial ionic conductivities, and other kinetic parameters in Li3Sb and Li3Bi. J. Solid State Chem. 22(3), 297–308 (1977). https://doi.org/10.1016/0022-4596(77)90006-8
D. Rehnlund, Z. Wang, L. Nyholm, Lithium-diffusion induced capacity losses in lithium-based batteries. Adv. Mater. 34(19), e2108827 (2022). https://doi.org/10.1002/adma.202108827
D.J. Lyons, J.L. Weaver, A.C. Co, Considerations in applying neutron depth profiling (NDP) to Li-ion battery research. J. Mater. Chem. A 10(5), 2336–2351 (2022). https://doi.org/10.1039/D1TA09639G
B. Vadlamani, K. An, M. Jagannathan, K.S. Ravi Chandran, An in-situ electrochemical cell for neutron diffraction studies of phase transitions in small volume electrodes of Li-ion batteries. J. Electrochem. Soc. 161(10), A1731–A1741 (2014). https://doi.org/10.1149/2.0951410jes
X. Zhang, T.W. Verhallen, F. Labohm, M. Wagemaker, Direct observation of Li-ion transport in electrodes under nonequilibrium conditions using neutron depth profiling. Adv. Energy Mater. 5(15), 1500498 (2015). https://doi.org/10.1002/aenm.201500498
K.V. Graae, X. Li, D.R. Sørensen, E. Ayerbe, I. Boyano et al., Time and space resolved operando synchrotron X-ray and neutron diffraction study of NMC811/Si–Gr 5 Ah pouch cells. J. Power. Sources 570, 232993 (2023). https://doi.org/10.1016/j.jpowsour.2023.232993
M. Strobl, M.E. Baur, S. Samothrakitis, F. Malamud, X. Zhang et al., Concurrent operando neutron imaging and diffraction analysis revealing spatial lithiation phase evolution in an ultra-thick graphite electrode. Adv. Energy Mater. 15(20), 2405238 (2025). https://doi.org/10.1002/aenm.202405238
T. Yang, M. Yang, Z. Huang, R. Wang, W. Ji et al., Twinning mediated intralayer frustration governs structural degradation in layered Li-rich oxide cathode. Nat. Commun. 16(1), 6589 (2025). https://doi.org/10.1038/s41467-025-61386-w
N. Šimić, A. Jodlbauer, M. Oberaigner, M. Nachtnebel, S. Mitsche et al., Phase transitions and ion transport in lithium iron phosphate by atomic-scale analysis to elucidate insertion and extraction processes in Li-ion batteries. Adv. Energy Mater. 14(34), 2304381 (2024). https://doi.org/10.1002/aenm.202304381
Y. Gong, J. Zhang, L. Jiang, J.-A. Shi, Q. Zhang et al., In situ atomic-scale observation of electrochemical delithiation induced structure evolution of LiCoO2 cathode in a working all-solid-state battery. J. Am. Chem. Soc. 139(12), 4274–4277 (2017). https://doi.org/10.1021/jacs.6b13344
J. Hwang, D. Kim, Unified design flow for facilitating fast Li kinetics in layered oxide cathodes. Energy Storage Mater. 69, 103412 (2024). https://doi.org/10.1016/j.ensm.2024.103412
C. Zhang, B. Wei, M. Wang, D. Zhang, T. Uchiyama et al., Regulating oxygen covalent electron localization to enhance anionic redox reversibility of lithium-rich layered oxide cathodes. Energy Storage Mater. 46, 512–522 (2022). https://doi.org/10.1016/j.ensm.2022.01.038
S. Ahn, J. Kim, B. Kim, S. Kim, First-principles study on small polaron and Li diffusion in layered LiCoO2. Phys. Chem. Chem. Phys. 25(40), 27848–27853 (2023). https://doi.org/10.1039/D3CP02998K
H. Banerjee, C.P. Grey, A.J. Morris, Demystifying charge-compensation mechanisms and oxygen dimerization in Li-rich Li2NiO3cathodes. J. Mater. Chem. A 13(31), 25375–25383 (2025). https://doi.org/10.1039/d5ta03794h
A.G. Squires, L. Ganeshkumar, C.N. Savory, S.R. Kavanagh, D.O. Scanlon, Oxygen dimerization as a defect-driven process in bulk LiNiO2. ACS Energy Lett. 9(8), 4180–4187 (2024). https://doi.org/10.1021/acsenergylett.4c01307
Z. Lu, S. Hao, M. Aykol, Z. Yao, C. Wolverton, Lithium transport in crystalline and amorphous cathode coatings for Li-ion batteries. Chem. Mater. 36(20), 10205–10215 (2024). https://doi.org/10.1021/acs.chemmater.4c01881
S.-L. Cui, X. Zhang, X.-W. Wu, S. Liu, Z. Zhou et al., Understanding the structure–performance relationship of lithium-rich cathode materials from an oxygen-vacancy perspective. ACS Appl. Mater. Interfaces 12(42), 47655–47666 (2020). https://doi.org/10.1021/acsami.0c14979
A.M. Nolan, E.D. Wachsman, Y. Mo, Computation-guided discovery of coating materials to stabilize the interface between lithium garnet solid electrolyte and high-energy cathodes for all-solid-state lithium batteries. Energy Storage Mater. 41, 571–580 (2021). https://doi.org/10.1016/j.ensm.2021.06.027
S. Röcken, J. Zavadlav, Accurate machine learning force fields via experimental and simulation data fusion. npj Comput. Mater. 10, 69 (2024). https://doi.org/10.1038/s41524-024-01251-4
E.O. Pyzer-Knapp, J.W. Pitera, P.W.J. Staar, S. Takeda, T. Laino et al., Accelerating materials discovery using artificial intelligence, high performance computing and robotics. npj Comput. Mater. 8, 84 (2022). https://doi.org/10.1038/s41524-022-00765-z
K. Choudhary, B. DeCost, C. Chen, A. Jain, F. Tavazza et al., Recent advances and applications of deep learning methods in materials science. npj Comput. Mater. 8, 59 (2022). https://doi.org/10.1038/s41524-022-00734-6
A.Y.S. Eng, C.B. Soni, Y. Lum, E. Khoo, Z. Yao et al., Theory-guided experimental design in battery materials research. Sci. Adv. 8(19), eabm2422 (2022). https://doi.org/10.1126/sciadv.abm2422
X. Shi, L. Zhou, Y. Huang, Y. Wu, Z. Hong, A review on the applications of graph neural networks in materials science at the atomic scale. Mater. Genome Eng. Adv. 2(2), e50 (2024). https://doi.org/10.1002/mgea.50
R. Rodríguez-Pérez, J. Bajorath, Interpretation of compound activity predictions from complex machine learning models using local approximations and shapley values. J. Med. Chem. 63(16), 8761–8777 (2020). https://doi.org/10.1021/acs.jmedchem.9b01101
X. He, Q. Bai, Y. Liu, A.M. Nolan, C. Ling et al., Crystal structural framework of lithium super-ionic conductors. Adv. Energy Mater. 9(43), 1902078 (2019). https://doi.org/10.1002/aenm.201902078
Y. Chen, Z. Lun, X. Zhao, K.P. Koirala, L. Li et al., Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations. Nat. Mater. 23(4), 535–542 (2024). https://doi.org/10.1038/s41563-024-01800-8
T. Kawakami, K. Nakayama, K. Sugawara, T. Sato, In-situ topotactic chemical reaction for spectroscopies. Electron. Struct. 6(3), 033001 (2024). https://doi.org/10.1088/2516-1075/ad5acb