Potential–dependent Ru (0 0 0 1) surface oxidative corrosion and OER performance by grand canonical method

Shibin Wang,Weiwei Xu,Ge Feng,Wenwen Li,Jianguo Wang

Computational and Theoretical Chemistry（2023）

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摘要

The GC-DFT based constant charge method was used for the prediction potential dependent surface state of Ru (0001). The surface shows an oxidation state in real reaction conditions. The effect of O* preoccupying and applied potential condition on the oxygen evolution reaction (OER) was systematically investigated.

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关键词

Potential dependent calculation,Pourbaix diagram,Density functional theory,Grand canonical DFT,Electrochemical oxygen evolution reaction

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