Oxidation and photo-oxidation of water on TiO2 surface

TitleOxidation and photo-oxidation of water on TiO2 surface
Publication TypeJournal Article
Year of Publication2008
AuthorsValdes A, Qu ZW, Kroes GJ, Rossmeisl J, Norskov JK
JournalJournal of Physical Chemistry C
Date PublishedJul 3
ISBN Number1932-7447
Accession Numberhttp://apps.isiknowledge.com/InboundService.do?Func=Frame&product=WOS&action=retrieve&SrcApp=EndNote&Init=Yes&SrcAuth=ResearchSoft&mode=FullRecord&UT=000257155200049
Keywordsatomically smooth, band-gap, electrode, oxygen, photoelectrolysis, rutile tio2(110) surface, semiconductor photocatalyst, solar-energy, titanium-dioxide, visible-light irradiation

The oxidation and photo-oxidation of water on the rutile TiO2(110) surface is investigated using density functional theory (DFT) calculations. We investigate the relative stability of different surface terminations of TiO2 interacting with H2O and analyze the overpotential needed for the electrolysis and photoelectrolysis of water. We found that the most difficult step in the splitting of water process is the reaction of a H2O molecule with a vacancy in the surface to form an adsorbed hydroxyl group (OH*). Comparison to experiment shows that the computed overpotential for O-2 evolution (0.78 V) is available under the experimental conditions required for both oxygen and hydrogen evolution.