Proceedings of MATSUS Fall 2024 Conference (MATSUSFall24)
Publication date: 28th August 2024
The electrochemical CO2 reduction reaction (CO2RR) is deemed to play an important role in future carbon neutrality by using renewable energy as a driving force to convert CO2 into valuable products, including single-carbon (C1) and multicarbon (C2+) species. However, electrocatalysts with high activity and selectivity for the desired products are required for industrial-scale applications. CO dimerization on the Cu(100) surface is considered a key intermediate to produce C2+ compounds at low overpotential and, for this reason, it has been intensively studied both via experiments and simulations. Cu alloying provides a promising approach to enhance activity and selectivity toward C2+ products compared to pristine Cu. In this work, both kinetics and thermodynamics of CO dimerization on Cu/M(100) alloy surfaces are investigated using density functional theory simulations at constant potential, by including an explicit water layer wetting the catalyst surface. Our results allow identifying scaling relations for this reaction step by varying the metal species in the alloy and help the rational design of more efficient and selective copper-based catalysts.
This project has received funding from the EU’s Horizon 2021 programme under the Marie Skłodowska-Curie Doctoral Networks (MSCA-DN) grant agreement No 101072830. All authors acknowledge CINECA for the availability of high-performance computing resources under the ISCRA initiative.