Bulletin of the American Physical Society
APS March Meeting 2014
Volume 59, Number 1
Monday–Friday, March 3–7, 2014; Denver, Colorado
Session G23: Invited Session: Fuels From Sunlight: Computational Studies of Photo-Electrodes and Catalysts
11:15 AM–2:15 PM,
Tuesday, March 4, 2014
Room: 505-507
Sponsoring
Unit:
DCOMP
Chair: Giulia Galli, University of California, Davis
Abstract ID: BAPS.2014.MAR.G23.3
Abstract: G23.00003 : Cobalt, nickel/iron, and titanium oxide electrodes for water oxidation*
12:27 PM–1:03 PM
Preview Abstract
Abstract
Author:
Annabella Selloni
(Princeton University)
Water splitting on metal oxide surfaces has attracted enormous interest for more than forty years. While a great deal of work has focused on titanium dioxide (TiO$_{\mathrm{2}})$, recently cobalt and mixed Ni-Fe oxides have also emerged as promising electrocatalysts for water oxidation due to their low cost and high activity. In this talk I shall discuss various aspects of water oxidation on cobalt (hydro-)oxides, pure and mixed nickel and iron (hydro-)oxides, and TiO$_{\mathrm{2\thinspace }}$surfaces. Using DFT$+$U calculations, I shall examine the composition and structure of cobalt and Ni-Fe oxides under electrochemical conditions, and present studies of the oxygen evolution reaction (OER) on the relevant stable compounds. I shall also present hybrid functional calculations of the first proton-coupled-electron transfer at the water/TiO$_{\mathrm{2}}$ interface in the presence of a photoexcited hole. Our results provide evidence that the proton and electron transfers are not concerted but rather represent two sequential processes. They also suggest that the OER is faster at higher pH, as indeed observed experimentally.
*This work was supported by DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences under Award DE-FG02-12ER16286.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2014.MAR.G23.3
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. |
© 2018 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
1 Research Road, Ridge, NY 11961-2701
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700