Glycine modified copper promotes CO 2 electroreduction to multi-carbon products: a computational study.

Hai-Bin Wang Ruihu Lu Cun-Ku Dong Xi-Wen Du Hongyan Liang

Published in: Physical chemistry chemical physics : PCCP (2024)

Molecular modification strategy exhibits great potential for electrocatalytic CO 2 reduction. Here, DFT calculations were applied to study the mechanism of CO 2 electroreduction on glycine modified copper. The results indicate that the interaction between the modified molecule and the intermediate could change the reaction energy of CO 2 electroreduction.

Keyphrases

density functional theory
molecular dynamics simulations
molecular docking
risk assessment
gold nanoparticles
climate change