Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session T59: Electrochemical Interface II Electrochemistry and Catalysis in Aqueous Environments
11:30 AM–1:54 PM,
Thursday, March 9, 2023
Room: Room 301
Sponsoring
Unit:
DCOMP
Chair: Duy Le, Univeristy of Central Florida
Abstract: T59.00008 : Stabilization of CO2 adsorption on Bi(111) electrode in electrochemical environment using non-metallic cations: A first principles study.
1:18 PM–1:30 PM
Presenter:
Theodoros Panagiotakopoulos
(University of Central Florida)
Authors:
Theodoros Panagiotakopoulos
(University of Central Florida)
Duy Le
(Univeristy of Central Florida)
Talat S Rahman
(University of Central Florida)
Adsorption and stabilization of CO2 on electrodes are the initial processes in electroreduction of CO2. Metal cations are found to be critical for these processes. In the present work, we study the effect of non-metallic cations NH4+ and NH3CH3+ on the adsorption and stabilization of CO2 on Bi(111) electrode using density functional theory calculations in which the number of electrons in the system is adjustable for maintaining constant electrode potential, i.e., it’s work function. We find that in the absence of the cations, CO2 physisorbs on the electrode with work function of 2.63 eV or higher, while it chemisorbs at a lower work function forming metastable conformations. In the presence of NH4+ or NH3CH3+, chemisorption of CO2 on Bi(111) is found to occur at a work function lower than 3.23 eV. However, it again forms a metastable configuration unless the work function is lower than 2.63 eV, at which point the actual binding energy of CO2 on Bi(111) is negative indicating a stable adsorption configuration. Furthermore, we establish that CO2 binds to Bi(111) only via the C atom. Ab initio molecular dynamics simulations confirm the stability of the adsorption of CO2 on Bi(111) in the presence of the above non-metallic cations. These results suggest that besides metallic cations, non-metallic cation can be used for stabilizing the CO2 adsorption on the electrode.
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