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Ab Initio Study of Water Adsorption and Reactivity on the (211) Surface of Anatase

Author(s): Xu, Jing; Xu, Li-Fang; Li, Zhen-Zhen; Wang, Jian-Tao; Lin, Zhe-Shuai; et al

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Abstract: The reactivity of the anatase TiO2 (211) surface is systematically studied by ab initio calculations of the surface energy and water-adsorption energy. We find that anatase (211) has a high surface energy of 0.97J/m2, close to that of the (001) surface, and the unsaturated fourfold-coordinated Ti 4 atom is more reactive than the unsaturated fivefold-coordinated Ti 5 atom. Accordingly, for water adsorption on the (211) surface, a dissociative form is favored on Ti 4 sites, with a large adsorption energy ΔHH,OH ∼ 1.28 eV, while a nondissociative molecular form is favored on Ti 5 sites, with a smaller adsorption energy Δ H H2O ∼ 0.78 eV. Such distinct surface properties lead to a mixed dissociative and molecular adsorption configuration when the coverage is increased from 1/3 to 1 monolayer. These results suggest that, similar to the (001) surface, the anatase (211) surface exhibits high reactivity and may be useful in catalytic and photocatalytic applications as well.
Publication Date: 7-Jun-2016
Citation: Xu, Jing, Xu, Li-Fang, Li, Zhen-Zhen, Wang, Jian-Tao, Lin, Zhe-Shuai, Liu, Kai, Cao, Yong-Ge, Selloni, Annabella. (2016). Ab Initio Study of Water Adsorption and Reactivity on the (211) Surface of Anatase. Physical Review Applied, 5 (6), 10.1103/PhysRevApplied.5.064001
DOI: doi:10.1103/PhysRevApplied.5.064001
EISSN: 2331-7019
Pages: 5, 064001-1 - 5, 064001-7
Type of Material: Journal Article
Journal/Proceeding Title: Physical Review Applied
Version: Final published version. Article is made available in OAR by the publisher's permission or policy.

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