Computational Study of Manganese Electrocatalysts for CO2 Reduction

Authors

Adam Silvernail, Binghamton University--SUNY

Publication Date

2024

Document Type

Book

Description

CO2 is a potent greenhouse gas that actively contributes to climate change. As such, developing methods to remove CO2 from the atmosphere is critical. Here, we investigate the efficacy of several manganese-based electrocatalysts in the reduction of CO2 to CO using computational chemistry. The manganese center served as the binding site for the CO2 molecule, which directly contributes to the activation energy of the CO2 reduction reaction. The three substrates analyzed in this experiment included imidazole, oxazole, and thiazole. All density functional theory calculations were done with the wB97X-D functional.

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Recommended Citation

Silvernail, Adam, "Computational Study of Manganese Electrocatalysts for CO2 Reduction" (2024). Research Days Posters 2024. 114.
https://orb.binghamton.edu/research_days_posters_2024/114