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Multiple Ti and Li doped carbon nanoring for hydrogen storage
Affiliation:1. Thermal and Environmental Engineering Institute, School of Mechanical Engineering, Tongji University, 1239 Siping Road, Shanghai 200092, China;2. Shanghai Engineering Research Center of Multi-source Solid Wastes Co-processing and Energy Utilization, Shanghai 201804, China;1. Department of Energy Science & Engineering, Indian Institute of Technology Bombay, Mumbai, India;2. Clean Energy Technologies Research Institute, Process Systems Engineering, Faculty of Engineering and Applied Science, University of Regina, 3737 Wascana Parkway, Regina, SK, Canada;3. Faculty of Science and Engineering, Laboratory of Energy Technology, Åbo Akademi University, Rantakatu 2, 65101, Vaasa, Finland;1. Harish-Chandra Research Institute, Prayagraj 211019, India;2. Department of Physics, Indian Institute of Technology Roorkee, Roorkee 247667, India;3. Condensed Matter Theory Group, Materials Theory Division, Department of Physics and Astronomy, Uppsala University, Box 516, 75120 Uppsala, Sweden;4. Department of Physics, Indian Institute of Technology Ropar, Rupnagar 140001, Punjab, India;5. Department of Physics, Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates;6. Center for Catalysis and Separation (CeCaS), Khalifa University of Science and Technology, Abu Dhabi 127788, United Arab Emirates;1. Department of Energy and Power Engineering, Tsinghua University, Beijing, 100084, China;2. School of Mechatronical Engineering, Beijing Institute of Technology, Beijing, 100081, China;3. School of Mechanical Engineering, Beijing Institute of Technology, Beijing, 100081, China;1. Physics Dept., Faculty of Science, Imam Khomeini International University, P.O. Box 34149-16818, Qazvin, Iran;2. Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22603 Hamburg, Germany;3. Department of Chemical Engineering& Chemistry and Institute for Complex Molecular Systems, Eindhoven University of Technology, PO Box 513, 5600 MB Eindhoven, the Netherlands;4. Centre for X-Ray and Nano Science CXNS, Deutsches Elektronen-Synchrotron DESY, Notkestr. 85, 22607 Hamburg, Germany;1. College of Materials Science and Engineering, Yangtze Normal University, Chongqing 408000, PR China;2. Chongqing Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM), Yangtze Normal University, Chongqing 408100, PR China;3. School of Electronic Information and Electrical Engineering, Chengdu University, Chengdu 610106, PR China
Abstract:Multiple Ti and Li atom doped carbon nanorings are considered for hydrogen storage using density functional theory for the first time. There are five six membered carbon rings bonded through C–C bond in a carbon nanoring. Formation energy values show that both, Li as well as Ti atom doped carbon nanoring, are thermodynamically stable structures. Cohesive energy values indicate that Li and Ti atom doped carbon nanoring structures are more stable than undoped carbon nanoring. No clustering of metal atoms occurs in metal doped carbon nanorings which usually reduces the hydrogen storage capacity of a material. Li atom doped carbon nanoring is not suitable for hydrogen storage even at very low temperature at 1 atm pressure as well as at high pressure at room temperature. Ti atom doped carbon nanoring is suitable for hydrogen storage below 225 K and 1 atm pressure as well as at high pressure at room temperature. H2 desorption temperature is found to be 113 and 450 K for Li and Ti atom doped carbon nanoring respectively. H2 molecules interact strongly with Ti atom doped carbon nanoring than Li atom doped carbon nanoring that results in higher H2 desorption temperature for the former than the latter.
Keywords:Carbon nanoring  Hydrogen storage  Metal decoration  Formation energy  Desorption temperature
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