Electrolyte-electrode Interface

Double layer structure, z-density, ion/solvent spatial distribution, interfacial potential distribution, solvent orientation, interfacial binding energy

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Calculation Purpose

An electrode/electrolyte interface model was constructed to analyze interface enrichment, double-layer structure, and local reaction environment

Case Reference

Science Computation Intensive Reading: How to Use Multi-Scale Computation CMD, AIMD, ReaxFF, and COMSO to Completely Understand the Multi-Scale Mechanism of the SEI Interface?

The solid electrolyte interface (SEI) plays a crucial role in both battery storage and electrocatalysis systems. However, experimental characterization often only provides macroscopic electrochemical performance, making it difficult to directly observe the dynamic evolution of ions at the interface. If we want to thoroughly explain the mechanism of the SEI in a top-tier journal, what can theoretical calculations do?

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