Proceedings of MATSUS Spring 2024 Conference (MATSUS24)
DOI: https://doi.org/10.29363/nanoge.matsus.2024.301
Publication date: 18th December 2023
Currently, researchers are exploring copper-based catalysts as the most effective agents for electrochemical CO2 reduction reactions (CO2RR) that convert carbon dioxide into valuable hydrocarbons like methane, ethylene, and ethanol. However, copper catalysts are susceptible to restructuring and degradation, prompting the quest for alternative catalyst families not based on copper that facilitate CO2RR. Our approach involves employing high-throughput Density Functional Theory (DFT) calculations to systematically explore a diverse materials space, expediting the identification of catalyst materials that outperform copper in CO2RR. In this presentation, I will elaborate on the application of robust high-throughput DFT calculations to screen an extensive library of unconventional materials, including perovskites, transition metal nitrides, and metal-organic frameworks. In the computational screening of perovskites, we place a particular emphasis on screening a massive library of ABO3 Perovskites based on their electrochemical and thermochemical stability to minimize the restructuring and degradation under CO2RR operating pH and electrode potentials. I will discuss the valuable insights gained from these investigations.
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International Conference on Hybrid and Organic Photovoltaics
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