Prediction of CO2 reduction reaction intermediates and products on transition metal-doped r-GeSe monolayers:A combined DFT and machine learning approach

Xuxin Kang, Wenjing Zhou, Ziyuan Li +5

The electrocatalytic CO2 reduction reaction (CO2RR) is a complex multi-proton-electron transfer process that generates a vast network of reaction intermediates. Accurate prediction…