Ab Initio Study of Water Adsorption and Reactivity on the (211) Surface of Anatase TiO2 Ab INITIO STUDY of WATER ADSORPTION and ⋯ XU et al.

Jing Xu, Li Fang Xu, Zhen Zhen Li, Jian Tao Wang, Zhe Shuai Lin, Kai Liu, Yong Ge Cao, Annabella Selloni

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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 0.97 J/m2, close to that of the (001) surface, and the unsaturated fourfold-coordinated Ti4 atom is more reactive than the unsaturated fivefold-coordinated Ti5 atom. Accordingly, for water adsorption on the (211) surface, a dissociative form is favored on Ti4 sites, with a large adsorption energy ΔHH,OH∼1.28 eV, while a nondissociative molecular form is favored on Ti5 sites, with a smaller adsorption energy ΔHH2O∼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.

Original languageEnglish (US)
Article number064001
JournalPhysical Review Applied
Volume5
Issue number6
DOIs
StatePublished - Jun 7 2016

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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