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Updated: Aug 28, 2026

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
Published on: August 22, 2025
Ultrafast electrochemical reconstruction enabled by synergistic amorphization and high-entropy engineering for
Weiwei Zhong1, Ye Zeng1, Wanli Yang1
1Fujian Key Laboratory of Energy Cleaning Utilization and Development, Key Laboratory of Ocean Renewable Energy Equipment of Fujian Province, Xiamen Key Laboratory of Marine Corrosion and Smart Protective Materials, College of Marine Equipment and Mechanical Engineering, Jimei University, Xiamen, Fujian 361021, China.
Abstract:
High-entropy materials offer attractive electrocatalytic activity on account of their multiple elements that can provide abundant active sites. However, the sluggish diffusion effect impedes the reconstruction kinetics under electrochemical conditions. Herein, we rationally designed a hollow, self-supported amorphous ZnFeCoNiCu oxide (H-ZFCNC-O) using ZnO nanorods as a sacrificial template. The resulting hollow architecture provides dual-side electrolyte access. Meanwhile, its amorphous matrix eliminates long-range diffusion barriers, thus enabling multi-element synergism to create multivariate reconstruction pathways. Consequently, the H-ZFCNC-O exhibits accelerated reconstruction kinetics to form a high-activity phase, delivering an overpotential of 274 ± 5 mV at 50 mA cm-2 for the oxygen evolution reaction, with only a marginal increase to 288 ± 5 mV in simulated seawater. Meanwhile, an anion-exchange membrane water electrolyzer employing the reconstructed H-ZFCNC-O as the anodic catalyst demonstrates excellent durability, retaining stable performance for 200 h in freshwater electrolysis and 300 h in seawater electrolysis. This work indicates that amorphization strategy can overcome the sluggish diffusion effect and effectively drive electrochemical reconstruction, affording a fresh perspective on regulating the electrochemical reconstruction of electrocatalysts with high configurational entropy.
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