Composition dependent reactivity of titanium oxide clusters.
Phys Chem Chem Phys
; 18(15): 10594-9, 2016 Apr 21.
Article
em En
| MEDLINE
| ID: mdl-27035360
ABSTRACT
Based on first-principles calculations of titanium oxide clusters, TinOm (n = 1-4), we reveal the composition dependent reactivity of titanium oxide clusters. Our interesting results include (1) the reactivity depends on the ratio of O atoms in the clusters, with smaller O ratios associated with higher reactivity; (2) among the different titanium oxide species investigated, the most stable structures are TinO2n, but their reactivities are relatively lower than the clusters with a smaller O atom ratio; moreover, (3) when the O atom ratio is small, the reactivity required to form the Ti-Ti bond is larger than either the Ti-O or O-O bond between two interacting titanium oxide clusters. These results will be useful for designing efficient titanium oxide catalysts, or photocatalysts, in particular, for energy and environmental applications.
Texto completo:
1
Bases de dados:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
China