Reactivity of surface oxygen vacancy sites and frustrated Lewis acid–base pairs of In2O3 catalysts in CO2 hydrogenation

Zhangqian Wei; Shenggang Li; Peng Gao

doi:10.1039/D4CP00895B

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Reactivity of surface oxygen vacancy sites and frustrated Lewis acid–base pairs of In₂O₃ catalysts in CO₂ hydrogenation†

Zhangqian Wei,^ab Shenggang Li

*^abcd and Peng Gao

*^abd

Author affiliations

* Corresponding authors

^a CAS Key Laboratory of Low-Carbon Conversion Science and Engineering, Shanghai Advanced Research Institute, Chinese Academy of Sciences, 100 Haike Road, Shanghai 201210, China
E-mail: lisg@sari.ac.cn, gaopeng@sari.ac.cn

^b University of Chinese Academy of Sciences, Beijing 100049, China

^c School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China

^d State Key Laboratory of Low Carbon Catalysis and Carbon Dioxide Utilization, Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai 201210, China

Abstract

The effects of oxygen vacancy (V_O) formation energy and surface frustrated Lewis acid–base pairs (SFLPs) on the CO₂ hydrogenation activity of In₂O₃ catalysts were studied using density functional theory calculations. The V_O formation energy of 2.8–3.3 eV was found to favor HCOO formation, whereas the presence of SFLPs is conducive to CO formation.

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Article information

DOI: https://doi.org/10.1039/D4CP00895B
Article type: Communication
Submitted: 29 Feb 2024
Accepted: 22 May 2024
First published: 23 May 2024

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Phys. Chem. Chem. Phys., 2024,26, 16449-16453

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Reactivity of surface oxygen vacancy sites and frustrated Lewis acid–base pairs of In₂O₃ catalysts in CO₂ hydrogenation

Z. Wei, S. Li and P. Gao, Phys. Chem. Chem. Phys., 2024, 26, 16449 DOI: 10.1039/D4CP00895B

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