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 3 d-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.
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 3 d-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.
基金
supported by the National Natural Science Foundation of China(21773030,21203027 and 21371034)
