Enhanced performance of oxygen vacancies on CO<sub>2</sub> adsorption and activation over different phases of ZrO<sub>2</sub>

doi:10.1007/s11708-023-0867-7

Front. Energy

2023, Vol. 17

Issue (4) : 545-554 https://doi.org/10.1007/s11708-023-0867-7

RESEARCH ARTICLE

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

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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.

Keywords CO₂ activation oxygen vacancies ZrO₂ different phases

Corresponding Author(s): Juntian NIU

About author:

^* These authors contributed equally to this work.

Online First Date: 03 March 2023 Issue Date: 29 August 2023

Cite this article:

Juntian NIU,Cunxin ZHANG,Haiyu LIU, et al. Enhanced performance of oxygen vacancies on CO₂ adsorption and activation over different phases of ZrO₂[J]. Front. Energy, 2023, 17(4): 545-554.

URL:

https://academic.hep.com.cn/fie/EN/10.1007/s11708-023-0867-7
https://academic.hep.com.cn/fie/EN/Y2023/V17/I4/545

Tab.1 Lattice parameters of c-ZrO₂, t-ZrO₂, and m-ZrO₂ from X-ray crystallographic and their DFT optimized structures

Tab.2 Comparison of adsorption energy of C atoms and O atoms on defective surfaces

Fig.1 Adsorption configurations of CO₂ on perfect and defective surfaces.

Tab.3 Adsorption energy of CO₂ adsorbed on perfect and defective surfaces of ZrO₂, respectively

Fig.2 CO₂ adsorption energy.

Fig.3 Transition state model for activation process of CO₂ on perfect and defective surfaces (Oxygen atoms adsorbed on the surface are labeled O2 and O atoms retained in CO are labeled O1.).

Tab.4 Energy barrier, reaction heat, and Mulliken atomic charge of CO₂ activation on perfect and defective surfaces

Fig.4 Electron density of CO₂ binding on surface of different phases of ZrO₂.

Fig.5 CO₂ dissociation energy barrier.

Fig.6 Energy change curve (a value of Max means that the presence of oxygen vacancies can reduce the energy barrier to a maximum of 1/5 of the initial, and a value of Min means that the reduction is a factor of 1/2 similarly.).

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