In this work, we performed density functional theory (DFT) calculations to investigate the catalytic activity of Cu2O(110) surface, with a primary focus on the surface affinity of CO2 molecules. The preferred CO2 adsorption sites and configurations on both pristine and defected Cu2O(110) surfaces are determined, and the surface stoichiometry that favors CO2 adsorption is thus identified. Scanning tunneling microscopy (STM) images and X-ray Absorption Near-Edge Structures (XANES) of various adsorption configurations are also simulated within the first-principles framework. The results from this study demonstrate the importance of rational surface engineering of catalysts for effective CO2 conversion, and provide important insight into experiment design.
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