TY - JOUR
T1 - 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.
AU - Xu, Jing
AU - Xu, Li Fang
AU - Li, Zhen Zhen
AU - Wang, Jian Tao
AU - Lin, Zhe Shuai
AU - Liu, Kai
AU - Cao, Yong Ge
AU - Selloni, Annabella
N1 - Funding Information:
This study was supported by the National Natural Science Foundation of China (Grants No.11374341 and No.11274356), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No.XDB07000000), the Fundamental Research Funds for the Central Universities, and the Research Funds of Renmin University of China.
Publisher Copyright:
© 2016 American Physical Society.
PY - 2016/6/7
Y1 - 2016/6/7
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevApplied.5.064001
DO - 10.1103/PhysRevApplied.5.064001
M3 - Article
AN - SCOPUS:84979533505
SN - 2331-7019
VL - 5
JO - Physical Review Applied
JF - Physical Review Applied
IS - 6
M1 - 064001
ER -