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J Phys Chem Lett. 2017 Apr 20;8(8):1764-1771. doi: 10.1021/acs.jpclett.7b00181. Epub 2017 Apr 6.

Role of Surface Stress on the Reactivity of Anatase TiO2(001).

Author information

1
ICQD/Hefei National Laboratory for Physical Sciences at Microscale and Key Laboratory of Strongly-Coupled Quantum Matter Physics, Chinese Academy of Sciences, and Department of Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
2
College of Physics, Qingdao University , Qingdao 266071, China.
3
Department of Mechanical Engineering and Materials Science, University of Pittsburgh , Pittsburgh, Pennsylvania 15261, United States.
4
Ames Laboratory-US DOE and Department of Physics and Astronomy, Iowa State University , Ames, Iowa 50011, United States.
5
Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China , Hefei, Anhui 230026, China.
6
Department of Physics and Astronomy, University of Pittsburgh , Pittsburgh, Pennsylvania 15260, United States.

Abstract

In contrast with theoretical predictions in which anatase TiO2(001) and its (1 × 4) reconstructed surfaces are highly reactive, recent experimental results show this surface to be inert except for the defect sites. In this report, based on a systematic study of anatase TiO2(001)-(1 × 4) surface using first-principles calculations, the tensile stress is shown to play a crucial role on the surface reactivity. The predicted high reactivity based on add-molecule model is due to the large surface tensile stress, which can be easily suppressed by a stress-release mechanism. We show that various surface defects can induce stress release concomitantly with surface passivation. Thus the synthesis of anatase(001) surface with few defects is essential to improve the reactivity, which can be achieved, for example, via H2O adsorption. Our study provides a uniform interpretation of controversial experimental observations and theoretical predictions on anatase TiO2(001) surface and further proposes new insights into the origin of surface reactivity.

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