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: T59.00007 : Structure and reactivity of bismuth vanadate-water interfaces*
1:06 PM–1:18 PM
Presenter:
Giacomo Melani
(University of Chicago)
Authors:
Giacomo Melani
(University of Chicago)
Wennie Wang
(Pritzker School of Molecular Engineering, University of Chicago, IL, USA ; McKetta Department of Chemical Engineering, University of Texas-Austin, TX, USA)
Chenyu Zhou
(Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA)
Mingzhao Liu
(Center for Functional Nanomaterials, Brookhaven National Laboratory, NY, USA)
Kyoung-Shin Choi
(Department of Chemistry, University of Wisconsin-Madison, WI, USA)
Giulia Galli
(Pritzker School of Molecular Engineering and Department of Chemistry, University of Chicago, IL, USA; Materials Science Division, Argonne National Laboratory, IL, USA)
Bismuth vanadate (BVO) is a promising photoanode for photoelectrochemical cells, due to its tunable band gap (~2.4 – 2.6 eV), favorable alignment of its valence band with the water oxidation potential, stability in aqueous environments, and its relative easiness of preparation [1]. In a recent study [2], we showed that tuning surface termination/composition and hence surface energetics is critical to improve the efficiency of the oxygen evolution reaction (OER) [2]. In addition, we highlighted [3] the importance of surface defects in altering the reactivity of BVO toward water, concomitant to water modifications to the electronic structure of the photoanode. However, a complete atomistic description of the interface between defective facets of BVO and water is not yet available, and yet it is necessary for the optimization of the OER efficiency. Here we carry out first principles molecular dynamics simulations with the Qbox code (http://qboxcode.org/) of BVO-water interfaces with different composition, as well as measurements of the electronic (XPS) and vibrational (IRRAS) spectra of water-covered BVO thin films. We combine theoretical and experimental results on spectra and computed electronic properties to characterize the interplay between surface hydroxylation and metal oxidation states at the surface, and to understand their impact on surface reactivity.
*This work is supported by the NSF CHE-1764399 grant.
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700