Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2O(100), (110) and (111) surface facets: A first principles study

In this work, Density Functional Theory (DFT) calculations were performed to elucidate the photocatalytic potential of Cu2O surfaces. Three slab models of the (100), (110) and (111) facets were studied by considering their optical and electronic structure properties, and photocatalytic potential. The results showed that Cu2O (100) and (1 1 1) surfaces e excellent candidates to be used in a photocatalytic processes to reduce CO2 to form some hydrocarbon derivatives. Based on the photocatalytic potential analysis, the Cu2O(100) slab model was implemented to simulate the CO2 reduction reaction evolution into methanol and methane with the String methodology. The results showed that such Cu2O facet could be efficiently implemented to improve the CO2 photoreduction process. Additionally, this theoretical model could also be implemented to tailor novel photo catalytic materials to produce sustainable solar fuels.