A DFT investigation on the electrochemical reduction of CO2 to CO over dual precious metal atoms decorated graphene
Abstract
The CO2 electrochemical reduction to CO on dual precious metal atoms M2 (M2 = Pt2, Pd2, and Pt1Pd1) decorated graphene (M2/G) is investigated by using density functional theory with van der Waals corrections. The electronic structure analyses show that the dual precious metal atoms anchored graphene are able to activate CO2 thanks to the charge transfer from metal atoms to the antibonding π* orbital of CO2. The activations of CO2 on the dual precious metal atoms result in the bendings of adsorbed CO2 compared to free CO2. The calculated free energy changes demonstrate that the desorption of CO from the catalyst surfaces is the most thermodynamically unfavorable step in the electrochemical reduction of CO2.
Moraref