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Issue 15, 2016
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Composition dependent reactivity of titanium oxide clusters

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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.

Graphical abstract: Composition dependent reactivity of titanium oxide clusters

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The article was received on 02 Dec 2015, accepted on 14 Mar 2016 and first published on 14 Mar 2016

Article type: Paper
DOI: 10.1039/C5CP07425H
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Citation: Phys. Chem. Chem. Phys., 2016,18, 10594-10599

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    Composition dependent reactivity of titanium oxide clusters

    Y. Guo, J. Li, X. Niu, A. Markovits and R. Zhang, Phys. Chem. Chem. Phys., 2016, 18, 10594
    DOI: 10.1039/C5CP07425H

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