Water Interaction with native defects on rutile TiO2 nanowire: Ab initio calculations
2011 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 98, no 8, 083115- p.Article in journal (Refereed) Published
Adsorption of water molecules on stoichiometric and defective surfaces of rutile TiO2 nanowire oriented along the [(1) over bar 10] direction is investigated using density function theory calculations. We have investigated, in particular, O and Ti vacancies where energetic, structural, and electronic properties were evaluated. It was found that the water molecules interacting with O-vacancy undergo spontaneous dissociation, forming hydroxyl groups bound to Ti atoms and other OH groups formed by surface O and H-water. The same is not found in the case of perfect and Ti-vacancy containing nanowire. This dissociation of water molecules is due to charge transfer from neighboring Ti atom, which is polarized due to the O-vacancy.
Place, publisher, year, edition, pages
2011. Vol. 98, no 8, 083115- p.
IdentifiersURN: urn:nbn:se:uu:diva-149060DOI: 10.1063/1.3556276ISI: 000287764300079OAI: oai:DiVA.org:uu-149060DiVA: diva2:403778