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Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2

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Abstract

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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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 52106179) and the Fundamental Research Program of Shanxi Province, China (Grant No. 20210302124017).

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Authors and Affiliations

  1. College of Electrical and Power Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Juntian Niu, Cunxin Zhang, Haiyu Liu & Yan Jin

  2. State Key Laboratory of Clean and Efficient Coal Utilization, Taiyuan University of Technology, Taiyuan, 030024, China

    Riguang Zhang

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  1. Juntian Niu
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Correspondence to Juntian Niu.

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Niu, J., Zhang, C., Liu, H. et al. Enhanced performance of oxygen vacancies on CO2 adsorption and activation over different phases of ZrO2. Front. Energy 17, 545–554 (2023). https://doi.org/10.1007/s11708-023-0867-7

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