| 초록 |
To mitigate the concern over the CO2 mediated global warming, there is an urgent need to develop a chemical process with eco-friendliness and energy efficiency for converting CO2 into useful chemicals. The selectivity and energy usage of the overall CO2 reduction system is determined by the degree of interaction between the catalyst surface and the reaction intermediates. In this study, we assess whether the catalyst structure design of placing Ag surface layers on a Cu2O substrate is an effective way to improve the catalytic activity of Ag for electrochemical CO2 to CO conversion by performing a series of first-principles calculations. We obtain realistic structural models of the Ag surfaces on Cu2O by changing the Cu2O surface termination and the number of Ag monolayer sheets. We identify the key factors that improve the CO production activity while reducing the energy consumption. Our calculation results demonstrate a significant catalytic activity improvement of Ag monolayer on the Cu2O due to the ligand effect. This study provides an important insight into the strategy of further optimization of the catalyst performance through alloying and nanostructuring. |
