Theoretical study of CO2 electrochemical reduction on Cu(111) and Sn@Cu(111) surface in presence of water

Ruirui Ma,Shuai Li,Shujuan Sun,Yuhong Luo, Yaqi Mao,Jingde Li,Zisheng Zhang

Molecular Catalysis（2023）

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摘要

•CO2 reduction on clean and Sn doped Cu (111) with water presence is studied by DFT.•Favorable CO2 reduction pathways towards HCOOH and CH3OH production are determined.•Sn-doped Cu (111) promotes CH3OH formation kinetics in the presence of water.

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关键词

CO2 reduction, Density functional theory, Water solvent, Reaction kinetic

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