Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface |
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| Institution: | 1. National Council of Science and Technology (CONACYT)-Department of Physics and Mathematics, Institute of Engineering and Technology, Universidad Autónoma de Ciudad Juárez, Av. del Charro 450 Col. Romero Partido, C.P. 32310 Juárez, Chihuahua, Mexico;2. Department of Physics and Mathematics, Institute of Engineering and Technology, Universidad Autónoma de Ciudad Juárez, Av. del Charro 450 Col. Romero Partido, C.P. 32310 Juárez, Chihuahua, Mexico;1. College of Materials Science and Engineering, Xi’an Shiyou University, No.18, 2nd East Dianzi Road, Xian, Shaanxi, 710065, China;2. School of Energy and Power Engineering, Xi’an Jiaotong University, No. 28, Xianning Road, Xi’an, Shaanxi, 710049, China;3. Emeritus professor of Kyoto Institute of Technology, Matsugasaju, Sakyo-ku, Kyoto, 606-8585, Japan;4. Frontier Fiber Technology and Science, Graduate School of Engineering, University of Fukui, Bunkyo 3-9-1, Fukui, 910-8507, Japan;1. Key Laboratory for Ecological Metallurgy of Multimetallic Mineral, Minsitry of Education, Northeastern Univerisity, Shenyang, 110819, China;2. School of Metallurgy, Northeastern University, Shenyang, 110819, China;3. Institute of Molecular Medicine, Sechenov First Moscow State Medical University, Moscow, 119991, Russia;4. College of Chemical Engineering, Qingdao University of Science and Technology, Qingdao, 266042, China |
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| Abstract: | It is known that exposed surface determines material’s 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. |
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| Keywords: | Oxygen vacancy O-terminated surface Competitive adsorption Working surface Exposed surface determination theoretically |
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