The First-principle Investigations on the Activation for CO2 on TM (TM =Fe,Co, Ni, Cu) Supported Cu Surface

摘要

Periodic density functional theory calculations have been carried out to investigate the effect of TM atom supported on different Cu surfaces towards the activation for CO2 molecules.The most stable configuration of CO2 on various TM/Cu (TM =Fe,Co,Ni,Cu) surfaces is determined and the results show that the cobalt is potentially excellent admetal to enhance the chemisorption of CO2 on copper surfaces among the late 3d-metals.To deep understand the adsorption property,the bond characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique and charge density difference analysis.The result reveals that the interaction between the CO2 molecule and TM/Cu surface primarily derive from the TM-C bond.Moreover,the defined adsorption bond strength (I) between CO2 and substrate could be a descriptor for TM-supported surface.