(521x) Density Functional Theory Study for Ethylene Production from CO2 on Cu/TiO2 Photocatalyst | AIChE

(521x) Density Functional Theory Study for Ethylene Production from CO2 on Cu/TiO2 Photocatalyst

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The use of photocatalysts to convert ethylene to CO2 is a promising method for sustainable CO2 utilization. Cu is a vital element in photocatalytic CO2 reduction using a heterogeneous catalyst, as it enhances the activity of TiO2-based photocatalysts for CO2 reduction. The difference in reduced Ti state can generate Cu+/Cu2+ through the interaction between the TiO2 surface and Cu particles. This study aims to investigate the formation of carbon products through this difference and the role of Cu particles. To determine the mechanism change according to the charge of Cu at the beginning, density functional theory (DFT) calculations were performed to compare the energies of C1 and C2 product formation through CO2 reduction. Side reaction preferences were compared based on mechanism preference and energy comparison of each mechanism. The RDS was identified by the activation energy results. Bader charge analysis was performed to explain the initial Cu+ and Cu2+ modeling. By identifying the role of Cu particles on TiO2, a highly efficient photocatalyst can be used depending on the Cu charge, and a more efficient reaction pathway can be presented by controlling side reactions in the C1 and C2 product mechanisms.