Theoretical exploration of CO2 photocatalytic reduction using single atom gold nanoparticles (Au0) modified SrTi0.875Hf0.125O3

As a promising photocatalytic CO2 reduction material, SrTiO3(STO) still faces many drawbacks. In order to further improve its photocatalytic efficiency, this article explores the changes in the structure, optics, electronics, and interface properties of STO by doping 12.5 % Hf and attaching varying degrees of Au nanoparticles on its surface. Doping Hf can improve structural stability and reduce the activation energy of photocatalytic CO2 to CH4. On this basis, adsorbing different amounts of Au nanoparticles will form Schottky barriers and built-in electric fields at the interface, improving the migration and light absorption performance of charge carriers and thus increasing the CO2 reduction reaction (CO2RR) yield. The characterization methods of catalysis and interface performance indicate that when 4Au nanoparticles are adsorbed, the rate determining step for photocatalytic CO2 reduction to CO can be significantly reduced. This is due to the dual track hybrid nature of the adsorbed state, which can significantly reduce the reaction potential barrier.