CO2 Interaction with Cu-Based Single-Atom Alloys as Catalysts: A Computational Study Using MOPAC-PM7

This work investigates the behavior of carbon dioxide (CO2) near the surface of different single-atom alloys to evaluate their potential as catalysts for decarbonization processes. Specifically, 26 transition metals from the first three transition series, alloyed with three low Miller index copper supports, were considered. Adsorption energies and distances of linear CO2, trigonal CO2, and CO* + O* on the surfaces were calculated using the semiempirical computational method MOPAC-PM7. Additionally, activation energies were determined from previously published research. The proposed methodology is less computationally demanding than DFT studies, and results show good agreement with both experimental and simulated data. This approach provides a computationally efficient methodology for screening promising materials that convert CO2 into valuable products, such as methane and methanol.