Oxidation and photo-oxidation of water on TiO2 surface

A. Valdes, Z.W. Qu, G.J. Kroes, Jan Rossmeisl, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


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 O2 evolution (0.78 V) is available under the experimental conditions required for both oxygen and hydrogen evolution.
Original languageEnglish
JournalJournal of Physical Chemistry C
Issue number26
Pages (from-to)9872-9879
Publication statusPublished - 2008

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