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Size dependent catalytic effect of TiO2 clusters in water dissociation
- Source :
-
Journal of Molecular Catalysis A: Chemistry . Jan2013, Vol. 366, p163-170. 8p. - Publication Year :
- 2013
-
Abstract
- Abstract: We performed systematic first principles calculations based on density functional theory to probe the energetics of dissociation of water molecules on small (TiO2) n (n =3, 4, 6, 8, and 10) clusters. We found that the (TiO2) n clusters have a strong ability to adsorb water molecules and the dissociative adsorption of water molecules on the surface of (TiO2) n clusters with a three step process is irreversible, size-dependent and energetically more favorable than the same on the surfaces of titanium oxide. Charged (TiO2) n cluster also have strong ability in H2O molecule splitting similar as neutral ones. The efficiency of water molecules dissociating on (TiO2) n cluster surface varies inversely with the cluster size due to the steric effect. Our results indicate a higher efficiency of small clusters of titanium oxide in dissociating water molecules than its low index surfaces of bulk terminated. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 13811169
- Volume :
- 366
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Catalysis A: Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 83934055
- Full Text :
- https://doi.org/10.1016/j.molcata.2012.09.019