Composition dependent reactivity of titanium oxide clusters

Phys Chem Chem Phys. 2016 Apr 21;18(15):10594-9. doi: 10.1039/c5cp07425h. Epub 2016 Apr 1.

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.

Publication types

  • Research Support, Non-U.S. Gov't