Citation: Tian Feng Hui, Liu Zhenze, Tian Jin, Zhang Yunfan. Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface[J]. Chinese Chemical Letters, ;2020, 31(8): 2095-2098. doi: 10.1016/j.cclet.2020.01.015 shu

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface

Institute of Computational Science and Engineering, State Key Laboratory of Bio-Fibers and Eco-Textiles & College of Chemistry and Chemical Engineering & College of Environmental Science and Engineering, Qingdao University, Qingdao 266071, China

tfh@qdu.edu.cn

Received Date: 25 November 2019
Revised Date: 30 December 2019
Accepted Date: 7 January 2020
Available Online: 9 January 2020

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It is known that exposed surface determines materialos performance. WO₃ is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO₃ (001) surface, judging from competitive adsorption of CO and O₂, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO₃ (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.
- Hexagonal WO₃ (001),
- Oxygen vacancy O-terminated surface,
- Competitive adsorption,
- Working surface,
- Exposed surface determination theoretically
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沈阳化工大学材料科学与工程学院沈阳 110142

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface

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通讯作者: 陈斌, bchen63@163.com

Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO₃ (001) surface