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First-principles molecular dynamics simulation of water dissociation on TiO2 (110)

✍ Scribed by P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 564 KB
Volume: 261
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00934-7

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✦ Synopsis

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated surface show that a clear stretch frequency is present for only one of these groups, with vibrations from the other hydroxyl broadened due to hydrogen bonding between the two hydroxyl groups.

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