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
β¦ LIBER β¦
Analysis of the Dissociation of H 2 O in Water Using First-Principles Molecular Dynamics
β Scribed by Trout, Bernhardt L.; Parrinello, Michele
- Book ID
- 127079207
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 110 KB
- Volume
- 103
- Category
- Article
- ISSN
- 0022-3654
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