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Direct visualization of defect-mediated dissociation of water on TiO2(110)

✍ Scribed by Bikondoa, Oier; Pang, Chi L.; Ithnin, Roslinda; Muryn, Christopher A.; Onishi, Hiroshi; Thornton, Geoff

Book ID
109933883
Publisher
Nature Publishing Group
Year
2006
Tongue
English
Weight
660 KB
Volume
5
Category
Article
ISSN
1476-1122

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πŸ“œ SIMILAR VOLUMES

First-principles molecular dynamics simu
First-principles molecular dynamics simulation of water dissociation on TiO2 (110)
✍ P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 564 KB

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 s