FIE | 前沿研究：氧空穴对CO2在不同相ZrO2上吸附活化的强化作用

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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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