title: Composition dependent reactivity of titanium oxide clusters.
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.
authors.affiliation: Department of Mechanical and Biomedical Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon Tong, Hong Kong SAR, China. Xinrui.Niu@cityu.edu.hk.
authors.forename: Yao
authors.initials: Y
authors.lastname: Guo
authors.forename: Jian-Fu
authors.initials: JF
authors.lastname: Li
authors.forename: Xinrui
authors.initials: X
authors.lastname: Niu
authors.forename: Alexis
authors.initials: A
authors.lastname: Markovits
authors.forename: Rui-Qin
authors.initials: RQ
authors.lastname: Zhang