Adsorption of hydrogen on single-walled carbon nanotubes with defects |
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| Affiliation: | 1. De La Salle University, 2401 Taft Ave, 0922, Manila, Philippines;2. DLSU STC Laguna Boulevard, LTI Spine Road Barangays Biñan and Malamig, Biñan City, Laguna, Philippines;3. DOST-ASTHRDP; PCIEERD; Gen. Santos Ave., Bicutan, Taguig City 1631, Philippines;1. Indian Institute of Technology Bombay, Mumbai 400076, India;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Bombay, Mumbai, India, 40085;3. Homi Bhabha National Institute, Mumbai, India, 400094;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 |
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| Abstract: | We present molecular dynamics (MD) simulations and density functional theory (DFT) calculations of hydrogen adsorption on single-walled carbon nanotubes (SWCNT) with various kinds of defects. The nature of defects, which is characterized here by the number of carbon atoms present in a ring on the surface of nanotube, plays a significant role in determining the hydrogen adsorption capacity of the SWCNT. Nanotubes containing the Stone–Wales defect with 5 and 8-member rings were found to have the largest hydrogen adsorption ability that increases further with the number of rings with such defects. Whereas, the presence of defects with 5, 3-5-8-member rings and the Stone–Wales defect with 5 and 7-member rings decreases the adsorption ability of the defective SWCNT significantly with respect to defect-free nanotubes. Our results indicate that the huge discrepancies in hydrogen storage capacities of SWCNT reported in the literature could be attributed to the nature of defects present in nanotubes. DFT calculations also reveal that the adsorption energy depends not only on the nature and number of defects present on the surface of nanotube but also on the equilibrium structure of rings. |
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