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DOE OSTI · 2584696

Descriptors for Cu facets for CO2 reduction reaction activity

Yang, Timothy [Oak Ridge Institute for Science and Education (ORISE)]·Saidi, Wissam [NETL] (ORCID:0000000167144832)
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Abstract

Computation screening is crucial for designing efficient electrochemical catalysts for carbon dioxide (CO2R) reduction to valuable hydrocarbons and oxygenates. Herein, leveraging density functional theory calculations of the CO adsorption energy ΔE_CO on seventeen Cu terminations, we discover a strong linear correlation between ΔE_CO and the recently experimentally measured CO2R electrochemical currents (ACS Catal. 2022, 12, 11, 6578–6588). Examining the ab initio thermodynamics of the early critical intermediates CO*, COH*, and CHO*, we find that CO* → CHO* is the thermodynamically preferred step, and notably shows a volcano trend with the experimental currents where the maximum CO2R current corresponds to the moderate CHO* formation energy. Importantly, we show that increasing the step and kink density of the Cu termination not only enhances CO adsorption strength but also modulates the CO* → CHO* pathway, as respectively exemplified in the (941) and (741) facets. We also explain why (741) is exceptional with high CO2R activity as measured experimentally due to its relatively low activity toward the hydrogen evolution reaction compared with the other Cu surfaces. Beyond the general CO adsorption energy that only shows a linear trend with CO2R activity, we show that the reaction CO* → CHO* free energy is a descriptor that displays a volcano relationship with the overall CO2R activity on Cu facets.

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Yang, Timothy [Oak Ridge Institute for Science and Education (ORISE)], Saidi, Wissam [NETL] (ORCID:0000000167144832). 2025-03-27. Descriptors for Cu facets for CO2 reduction reaction activity. https://doi.org/10.2172/2584696

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