Comparative computational study of CO2 hydrogenation and dissociation on metal-doped Pd clusters

Detang Guo,Jiangshan Liu,Xiuyun Zhao,Xu Yang,Xin Chen

Separation and Purification Technology（2023）

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摘要

•The CO2 initial conversion over metal-doped Pd clusters is studied by DFT methods.•The elevated HOMO caused by the doped Cu is the reason for the enhanced activity.•Pd12Cu cluster has more advantages in activity and selectivity of CO2 initial hydrogenation.

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关键词

CO2 hydrogenation and dissociation,Metal-doped Pd clusters,Catalytic activity,Density functional theory

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