一种预测Zn水系电池中的H离子负极覆盖度的方法
By constructing a multi-scale coupled model, combining density functional theory and micro-kinetic-electrochemical model, the problem of accurately predicting the coverage of H ions on the Zn anode surface was solved, improving the stability and energy conversion efficiency of zinc batteries and promoting their commercial application.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Patents(China)
- Current Assignee / Owner
- HARBIN UNIV OF SCI & TECH
- Filing Date
- 2025-08-27
- Publication Date
- 2026-07-17
AI Technical Summary
Existing technologies struggle to accurately predict the coverage of H ions on the Zn anode surface at multiple scales, and lack a holistic modeling method that can couple electronic structure, reaction kinetics, and macroscopic mass transfer processes. This results in severe instability issues in zinc anodes, affecting battery performance and safety.
A three-dimensional atomic structure model of H atoms and Zn electrode adsorption surface was constructed. Combining density functional theory and micro-kinetic-electrochemical model, a reaction potential energy surface was established. Multi-scale coupling was achieved through phase field rare matter transport model to realize micro-macro data interaction and quantitatively analyze H ion anode coverage behavior.
It significantly improves the theoretical analysis capability of the reaction process at active sites, enhances the dynamic response capability, accurately predicts the impact of electrolyte concentration changes on the reaction rate, improves the stability and energy conversion efficiency of the battery, and promotes the practical application of aqueous zinc batteries.
Smart Images
Figure CN121096474B_ABST