Composition dependent reactivity of titanium oxide clusters. Issue 15 (1st April 2016)

• Record Type: Journal Article
• Authors: Guo, Yao; Li, Jian-Fu; Niu, Xinrui; Markovits, Alexis; Zhang, Rui-Qin
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 15(2016)
• Page Start: 10594
• Page End: 10599
• Publication Date: 2016-04-01
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c5cp07425h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : This figure shows the inverse of the energy difference [Δ E = LUMO (electron acceptor) − HOMO (electron donor)] for the formation of a Ti–Ti, Ti–O, or O–O bond between two titanium oxide clusters. The reactivity required to form a Ti–Ti bond between two clusters is larger than that needed to form a Ti–O or O–O bond at a small O atom ratio. Abstract : Based on first-principles calculations of titanium oxide clusters, Ti n O m ( 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 Ti n O2 n, 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.