Hydrogen storage of dual-Ti-doped single-walled carbon nanotubes |
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| Affiliation: | 1. MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage, Institute of Theoretical and Simulational Chemistry, School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, PR China;2. Institute of Theoretical Chemistry, Jilin University, 2, Liu Tiao Road, Chaoyang District, Changchun, 130023, Jilin Province, PR China;3. Department of Physics, Harbin Institute of Technology, Harbin, 150001, PR China;4. Chongqing Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering Chongqing University Huxi Campus, Chongqing, 401331, PR China;1. Institute of Nanoscience and Nanotechnology, University of Kashan, Kashan, P.O. Box 87317-51167, Iran;2. Young Researcher and Elite Club, Arak Branch, Islamic Azad University, Arak, Iran;1. Key Laboratory for Surface Engineering and Remanufacturing of Shaanxi Province, School of Chemical Engineering, Xi''an University, Xi''an 710065, China;2. Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China;3. School of Chemistry and Chemical Engineering, Henan Institute of Science and Technology, Xinxiang 453003, China;1. Science and Technology on Aerospace Chemical Power Laboratory, Xiangyang 441003, PR China;2. Hubei Institute of Aerospace Chemotechnology, Xiangyang 441003, PR China;3. College of Chemistry and Molecular Science, Wuhan University, Wuhan 430072, PR China;1. School of Physics, Madurai Kamaraj University, Madurai 625021, Tamilnadu, India;2. New Industry Creation Hatchery Center, Tohoku University, Aramaki, Sendai 980-8579, Japan;3. Department of Computer Science, Stella Maris College, Chennai 600086, Tamilnadu, India;4. Department of Physics and Nanotechnology, SRM University, Kattankulathur, Chennai 603203, Tamilnadu, India;5. Korea Institute of Science and Technology, Hwarangno 14-gil 5, Seongbuk-gu, Seoul 136-791, Republic of Korea;6. Nikolaev Institute of Inorganic Chemistry of the Siberian Branch of the Russian Academy of Sciences, 630090, Novosibirsk, Russia;1. Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085, India;2. Rare Earths Development Section, Bhabha Atomic Research Centre, Mumbai 400085, India;3. Materials Science Division, Bhabha Atomic Research Centre, Mumbai 400085, India;4. Homi Bhabha National Institute, Mumbai 400094, India |
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| Abstract: | The hydrogen adsorption capacity of dual-Ti-doped (7, 7) single-walled carbon nanotube (Ti-SWCNTs) has been studied by the first principles calculations. Ti atoms show different characters at different locations due to local doping environment and patterns. The dual-Ti-doped SWCNTs can stably adsorb up to six H2 molecules through Kubas interaction at the Ti2 active center. The intrinsic curvature and the different doping pattern of Ti-SWCNTs induce charge discrepancy between these two Ti atoms, and result in different hydrogen adsorption capacity. Particularly, eight H2 molecules can be adsorbed on both sides of the dual-Ti decorated SWCNT with ideal adsorption energy of 0.198 eV/H2, and the physisorption H2 on the inside Ti atom has desirable adsorption energy of 0.107 eV/H2, ideal for efficient reversible storage of hydrogen. The synergistic effect of Ti atoms with different doping patterns enhances the hydrogen adsorption capacity 4.5H2s/Ti of the Ti-doped SWCNT (VIII), and this awaits experimental trial. |
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| Keywords: | Hydrogen storage Electrostatic interaction Steric hindrance Adsorption energy |
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