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Abstract
The effect of oxygen vacancies on the adsorption and activation of CO2on the surface of different phases of ZrO2is investigated by density functional theory (DFT) calculations. The calculations show that the oxygen vacancies contribute greatly to both the adsorption and activation of CO2. The adsorption energy of CO2on the c-ZrO2, t-ZrO2and, m-ZrO2surfaces is enhanced to 5, 4, and 3 folds with the help of oxygen vacancies, respectively. Moreover, the energy barrier of CO2dissociation on the defective surfaces of c-ZrO2, t-ZrO2, and m-ZrO2is reduced to 1/2, 1/4, and 1/5 of the perfect surface with the assistance of oxygen vacancies. Furthermore, the activation of CO2on the ZrO2surface where oxygen vacancies are present, and changes from an endothermic reaction to an exothermic reaction. This finding demonstrates that the presence of oxygen vacancies promotes the activation of CO2both kinetically and thermodynamically. These results could provide guidance for the high-efficient utilization of CO2at an atomic scale.
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