Computational Screening of Non-Copper Based Catalysts for Electrochemical CO2 Reduction Reaction

Copper-based catalysts are currently being investigated as the most efficient catalysts for electrochemical CO2 reduction reactions (CO2RR) to valuable hydrocarbons such as methane, ethylene, and ethanol. Copper catalysts, on the other hand, are prone to restructuring and degradation, fueling the search for non-Cu catalyst families that enable C-C coupling. We use high-throughput DFT calculations to search a wide range of materials space and accelerate the discovery of more efficient catalyst materials beyond copper for CO2RR, as well as scale-up the use of the catalysts in electrochemical reactors to enable meaningful conversion. In this talk, I will discuss the use of robust high-throughput DFT calculations to screen a massive library of non-conventional classes of materials such as perovskites, transition metal nitrides¹, and metal organic frameworks² as well as the insights we can gain from them.<br/><br/><b>References:</b><br/>1- Yohannes, A.G.; Lee, C.; Talebi, P.; Mok, D.H.; Karamad, M.; Back, S.; Siahrostami, S. <i>ACS Catal.</i>, 2023, https://doi.org/10.1021/acscatal.3c01249.<br/>2- Nwsou, U.; Siahrostami, S<i>. Catal. Sci</i><i>. Technol.</i> 2023, DOI: 10.1039/D3CY00408B.