Analysis of hydrogen storage mechanism in bilayer double-vacancy defective graphene modified using transition metals: Insights from Ti-BDVG(Ti)-Ti |
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| Affiliation: | 1. College of Mechanical & Electrical Engineering, Shaanxi University of Science & Technology, Xi''an, Shaanxi, 710021, China;2. Shaanxi Key Laboratory of Industrial Automation, Shaanxi University of Technology, Hanzhong, Shaanxi, 723001, China;1. China University of Petroleum (East China), College of Pipeline and Civil Engineering, Qingdao, 266580, China;2. Shandong Provincial Key Laboratory of Oil and Gas Storage and Transportation Safety, Qingdao, 266580, China;3. College of Engineering Science, University of Chinese Academy of Sciences, Beijing, 100049, China;4. Institute of Porous Flow & Fluid Mechanics, Chinese Academy of Sciences, Langfang, 065007, China;1. School of Environment and Civil Engineering, Dongguan University of Technology, Dongguan, Guangdong Province, 523808, China;2. Hefei National Research Center for Physical Sciences at the Microscale, Anhui Laboratory of Advanced Photon Science and Technology, CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, IChEM, University of Science and Technology of China, 96 Jinzhai Road, Hefei, Anhui Province, 230026, China;3. School of Materials Science and Engineering, Anhui University, Hefei 230601, Anhui, China;1. GRIMAT Engineering Institute Co., Ltd., Beijing 101407, China;2. GRINM Group Co., Ltd., National Engineering Research Center of Nonferrous Metals Materials and Products for New Energy, Beijing 100088, China;3. Department of Functional Material Research, Central Iron and Steel Research Institute, Beijing 100081, China;4. State Key Laboratory of Advanced Special Steels & Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China;1. Indian Institute of Technology Bombay, Mumbai, 400076, India;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Mumbai, 40085, India;3. Homi Bhabha National Institute, Mumbai, 400094, India |
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| Abstract: | In this study, using the first principles calculation and analysis, we found that the B-doping in double-vacancy defective graphene could effectively increase the binding energy of Ti atoms in each adsorption site, especially in the H2 adsorption site with a maximum binding energy of 8.3 eV. However, N-doped bilayer graphene (N-BLG) reduced the binding energy of Ti atoms by 88% of the adsorption sites. Given these two findings, a B- and N-doped bilayer double-vacancy-defective graphene (Ti-BDVG(Ti)-Ti) was constructed. Our findings also showed that the Ti-BDVG(Ti)-Ti outer surface and inner surface could adsorb 32 and 12H2 molecules, respectively, of which 22, 20 and 2H2 molecules are adsorbed by Kubas, electrostatic interactions and chemisorption, respectively. The hydrogen storage mechanism of Ti-BDVG(Ti)-Ti involves multiple adsorption modes, and this hydrogen storage mechanism provides a theoretical basis for the rational design of hydrogen storage materials with maximum effective hydrogen storage capacity. |
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| Keywords: | Double-vacancy defect Bilayer graphene Effective hydrogen storage gravimetric density Adsorption site Successive average adsorption energy |
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