Methanol Adsorption and Dissociation on TiO2(110) from First Principles Calculations
β Scribed by deArmas, R.S.; Oviedo, J.; SanMiguel, M.A.; Sanz, J.F.
- Book ID
- 126653499
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 763 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1932-7447
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The activation of the 110 TiO rutile surface by deposition of alkali 2 metal atoms has been the subject of some recent experimental studies. These results indicate a reduction of the surface when sodium atoms are deposited on it. In the present work, this process has been studied by means of ab init
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