Following the Reduction of Oxygen on TiO₂ Anatase (101) Step by Step

Setvin, Martin; Aschauer, Ulrich Johannes; Hulva, Jan; Simschitz, Thomas; Daniel, Benjamin; Schmid, Michael; Selloni, Annabella; Diebold, Ulrike (2016). Following the Reduction of Oxygen on TiO₂ Anatase (101) Step by Step. Journal of the American Chemical Society, 138(30), pp. 9565-9571. American Chemical Society 10.1021/jacs.6b04004

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We have investigated the reaction between O2 and H2O, coadsorbed on the (101) surface of a reduced TiO2 anatase single crystal by scanning tunneling microscopy, density functional theory, temperature-programmed desorption, and X-ray photoelectron spectroscopy. While water adsorbs molecularly on the anatase (101) surface, the reaction with O2 results in water dissociation and formation of terminal OH groups. We show that these terminal OHs are the final and stable reaction product on reduced anatase. We identify OOH as a metastable intermediate in the reaction. The water dissociation reaction runs as long as the surface can transfer enough electrons to the adsorbed species; the energy balance and activation barriers for the individual reaction steps are discussed, depending on the number of electrons available. Our results indicate that the presence of donor dopants can significantly reduce activation barriers for oxygen reduction on anatase.

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