Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2
Juntian NIU1(), Cunxin ZHANG1, Haiyu LIU1, Yan JIN1, Riguang ZHANG2
1. College of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan 030024, China 2. State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan 030024, China
The effect of oxygen vacancies on the adsorption and activation of CO2 on the surface of different phases of ZrO2 is 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 CO2 on the c-ZrO2, t-ZrO2 and, m-ZrO2 surfaces is enhanced to 5, 4, and 3 folds with the help of oxygen vacancies, respectively. Moreover, the energy barrier of CO2 dissociation on the defective surfaces of c-ZrO2, t-ZrO2, and m-ZrO2 is reduced to 1/2, 1/4, and 1/5 of the perfect surface with the assistance of oxygen vacancies. Furthermore, the activation of CO2 on the ZrO2 surface 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 CO2 both kinetically and thermodynamically. These results could provide guidance for the high-efficient utilization of CO2 at an atomic scale.
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Juntian NIU, Cunxin ZHANG, Haiyu LIU, Yan JIN, Riguang ZHANG. Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2. Front. Energy, 2023, 17(4): 545-554.
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