DFT-based microkinetic studies on methanol synthesis from CO2 hydrogenation over In2O3 and Zr–In2O3 catalysts

Kun Li; Zhangqian Wei; Qingyu Chang; Shenggang Li

doi:10.1039/d3cp00831b

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DFT-based microkinetic studies on methanol synthesis from CO₂ hydrogenation over In₂O₃ and Zr–In₂O₃ catalysts

Kun Li Zhangqian Wei Qingyu Chang Shenggang Li

Year: 2023 Journal: Physical Chemistry Chemical Physics Vol: 25 (21)Pages: 14961-14968 Publisher: Royal Society of Chemistry

DOI: 10.1039/d3cp00831b

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Abstract

CO 2 conversion to methanol and CO were studied by DFT-based microkinetic simulations over the In 2 O 3 and Zr–In 2 O 3 catalyst models.

Keywords:

Catalysis Dopant Selectivity Density functional theory Methanol Chemistry Adsorption Vacancy defect Physical chemistry Binding energy Doping Activation energy Oxygen Reaction mechanism Inorganic chemistry Crystallography Computational chemistry Materials science Atomic physics Organic chemistry Physics

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Catalytic Processes in Materials Science

Physical Sciences → Materials Science → Materials Chemistry

Catalysts for Methane Reforming

Physical Sciences → Chemical Engineering → Catalysis

CO2 Reduction Techniques and Catalysts

Physical Sciences → Energy → Renewable Energy, Sustainability and the Environment

DFT-based microkinetic studies on methanol synthesis from CO₂ hydrogenation over In₂O₃ and Zr–In₂O₃ catalysts

Abstract

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