Computational Investigation of Structure and Bonding of InO Surfaces: Relevance to CO Hydrogenation.

This study utilizes periodic density functional theory (DFT) to investigate the catalytic potential of indium oxide (InO) surfaces, including (111), (110), and (100), for CO 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 InO (111) surface, identifying specific active sites that are highly favorable for CO and H adsorption. The impact of cobalt (Co) doping and CoO 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 InO surfaces for the application of CO hydrogenation.