Computational Investigation of Structure and Bonding of In₂O₃ Surfaces: Relevance to CO₂ Hydrogenation

This study utilizes periodic density functional theory (DFT) to investigate the catalytic potential of indium oxide (In₂O₃) surfaces, including (111), (110), and (100), for CO₂ hydrogenation. The analysis evaluates surface stability, chemical bonding, and reducibility, supported by the electron localization function and Bader charge analyses, which reveal the electronic properties of various sites and the influence of oxygen vacancies. This study focuses on the In₂O₃ (111) surface, identifying specific active sites that are highly favorable for CO₂ and H₂ adsorption. The impact of cobalt (Co) doping and Co₂O₃ cluster embedding is analyzed, revealing enhanced charge redistribution and adsorption capabilities, which significantly improve the catalytic performance of the active sites. These findings underscore the stability and catalytic efficiency of Co-modified In₂O₃ surfaces for the application of CO₂ hydrogenation.