Exploring deep effects of atomic vacancies on activating CO2 photoreduction via rationally designing indium oxide photocatalysts

Abstract Rationally designing highly active, low-cost and stable photocatalysts is a crucial endeavor for the development of photocatalysis as one of the most promising advanced carbon-negative technologies. Here, we explored the deep effects of oxygen vacancies on activating CO2 photoreduction via coupling theoretical calculations and experimental results. In broad themes, oxygen vacancies improved the transport and separation efficiency of the photogenerated electron-hole pairs and enhanced the photocatalytic CO2 reduction activity. The deep effects, however, were that for n-Type semiconductor, the introduced oxygen vacancies could drive up the Fermi level, optimize the band structure, boost the reduction capability of the photogenerated electrons, and enhance the adsorption properties of reactants of the photocatalyst for the photocatalytic CO2 reduction reaction. We highlighted the rational design of the photocatalysts, and how the essential theory deserves to be integrated into the exploitation of the photocatalysts to accelerate the development of photocatalysis.