Numerical approach to evaluate performance of porous SiC5/4O3/2 as potential high temperature hydrogen gas sensor |
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| Affiliation: | 1. Beijing National Laboratory for Molecular Sciences (BNLMS), Key Laboratory of Green Printing, Institute of Chemistry, Chinese Academy of Sciences, Zhongguancun North First Street 2, Beijing 100190, China;2. University of Chinese Academy of Sciences, Beijing 100049, China;1. Department of Environmental Technology, Faculty of Chemistry University of Gdansk, 80-308, Gdansk, Poland;2. Department of Process Engineering and Chemical Technology, Faculty of Chemistry Gdansk University of Technology, 80-233, Gdansk, Poland;3. Institute of Physical Chemistry Polish Academy of Science, 01-244, Warsaw, Poland;4. Instrumental Analyses Laboratory, Faculty of Chemistry, Nicolaus Copernicus University in Torun, 87-100, Torun, Poland;1. Key Laboratory of Thermo-Fluid Science & Engineering, Ministry of Education, School of Energy and Power Engineering, Xi''an Jiaotong University, Xi''an, Shaanxi Province 710049, China;2. Jiangsu Provincial Academy of Environmental Science, Jiangsu Province Key Laboratory of Environmental Engineering, Nanjing, Jiangsu, 210036, China;3. School of Chemical Engineering and Technology, Xi''an Jiaotong University, Xi''an, Shanxi Province, 710049, PR China;1. College of Mechanical Engineering, Yangzhou University, Yangzhou 225127, PR China;2. College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou 225002, PR China;3. Service de Science des Matériaux, Faculté Polytechnique, Université de Mons, Mons 7000, Belgium;4. College of Hydraulic, Energy and Power Engineering, Yangzhou University, Yangzhou 25127, PR China;5. Material Science Department, Materia Nova ASBL Mons 7000, Belgium;1. School of Chemical Engineering, Kavosh Institute of Higher Education, Mahmood Abad, Iran;2. Membrane Research Group, Nanotechnology Institute, Babol Noshirvani University of Technology, Shariati Ave., Babol, 47148-71167, Iran;3. Fuel Cell Electrochemistry and Advanced Material Research Laboratory, Faculty of Engineering Modern Technologies, Amol University of Special Modern Technologies, Amol, 4616849767, Iran |
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| Abstract: | Porous silicon oxycarbide (SiCO) is a novel class of nano-porous material with superior gas sensing performance. In this work, the amorphous porous structure of SiC5/4O3/2 is successfully reproduced by simulating the experimental etching process, and the gas sensing performance of porous SiCO at high temperature is investigated. The calculation results show porous SiC5/4O3/2 exhibits a much higher sensitivity towards H2 than CO, NO2 and acetone at 773 K. Compared with the other three gases, H2 absorbed system show shorter adsorption distance and more obvious increasing in density of states around Fermi level. Therefore, porous SiC5/4O3/2 shows a highly selective sensitivity toward H2 at high temperature. Moreover, our results show the Si–C/O units are the major sensing sites of H2 at high temperature, and the large diffusion coefficient of H2 in SiC5/4O3/2 is related to the fast response of porous SiCO gas sensor. |
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| Keywords: | Sensing mechanism Porous silicon oxycarbide First principles calculation Hydrogen gas sensor |
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