Computational Study of Rhenium Electrocatalyst for CO2 Reduction

Authors

Jenna Lupo, Binghamton University--SUNY

Publication Date

2024

Document Type

Book

Description

CO2 reduction is of significant interest in environmental matters and energy conservation efforts. Computational chemistry allows us to simulate chemical systems involving CO2 and understand the reaction mechanism for research purposes. Here, we perform density functional theory calculations on rhenium electrocatalysts with the addition of nitrogen, oxygen, and sulfur aromatic substrates to obtain the transition states and critical intermediates of the reactions of CO2 reduction to CO. This pathway, which involves H2O as the proton source, is a two-proton two-electron reaction. The computed Gibbs free energies will tell us if rhenium is a promising CO2 electrocatalyst.

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Recommended Citation

Lupo, Jenna, "Computational Study of Rhenium Electrocatalyst for CO2 Reduction" (2024). Research Days Posters 2024. 57.
https://orb.binghamton.edu/research_days_posters_2024/57