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Vol. 18 (2026)

Multiscale Theoretical Calculations Empower Robust Electric Double Layer Toward Highly Reversible Zinc Anode

https://doi.org/10.1007/s40820-025-01915-w
Yufan Xia
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Zhen Luo
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Shuang Chen
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Yang Xiang
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Gao Weng
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Hongge Pan
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Ben Bin Xu
Mechanical and Construction Engineering, Faculty of Engineering and Environment, Northumbria University, Newcastle Upon Tyne NE1 8ST, UK
Mi Yan
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China
Yinzhu Jiang
School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People’s Republic of China

Corresponding Author: Yinzhu Jiang

yzjiang@zju.edu.cn

Nano-Micro Letters, Vol. 18 (2026), Article Number: 90

Abstract

The electric double layer (EDL) at the electrochemical interface is crucial for ion transport, charge transfer, and surface reactions in aqueous rechargeable zinc batteries (ARZBs). However, Zn anodes routinely encounter persistent dendrite growth and parasitic reactions, driven by the inhomogeneous charge distribution and water-dominated environment within the EDL. Compounding this, classical EDL theory, rooted in mean-field approximations, further fails to resolve molecular-scale interfacial dynamics under battery-operating conditions, limiting mechanistic insights. Herein, we established a multiscale theoretical calculation framework from single molecular characteristics to interfacial ion distribution, revealing the EDL’s structure and interactions between different ions and molecules, which helps us understand the parasitic processes in depth. Simulations demonstrate that water dipole and sulfate ion adsorption at the inner Helmholtz plane drives severe hydrogen evolution and by-product formation. Guided by these insights, we engineered a “water-poor and anion-expelled” EDL using 4,1',6'-trichlorogalactosucrose (TGS) as an electrolyte additive. As a result, Zn||Zn symmetric cells with TGS exhibited stable cycling for over 4700 h under a current density of 1 mA cm−2, while NaV3O8·1.5H2O-based full cells kept 90.4% of the initial specific capacity after 800 cycles at 5 A g−1. This work highlights the power of multiscale theoretical frameworks to unravel EDL complexities and guide high-performance ARZB design through integrated theory-experiment approaches.


Highlights:
1 A multiscale theoretical framework deciphers the molecular-ionic dynamics of the electric double layer (EDL) in aqueous rechargeable zinc batteries, correlating interfacial water aggregation, anion-specific adsorption, and electric field inhomogeneity to parasitic reactions and dendrite growth, thereby establishing EDL-driven design principles for ultra-stable Zn anodes.
2 Molecular adsorption engineering creates a localized “water-poor and anion-expelled” EDL configuration that suppresses hydrogen evolution and by-product formation while enabling dense Zn electrodeposition through flattened interfacial potential gradients and reduced Zn2+ electrostatic repulsion.

Keywords

Zn anode Theoretical calculations Electric double layers Aqueous rechargeable zinc batteries
Xia, Yufan, Zhen Luo, Shuang Chen, Yang Xiang, Gao Weng, Hongge Pan, Ben Bin Xu, Mi Yan, and Yinzhu Jiang. 2025. “Multiscale Theoretical Calculations Empower Robust Electric Double Layer Toward Highly Reversible Zinc Anode”. Nano-Micro Letters 18 (December):90. https://doi.org/10.1007/s40820-025-01915-w.
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