Investigation of hydrogen storage on Sc/Ti-decorated novel B24N24 |
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| Affiliation: | 1. School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, 210094, China;2. Electron Microscope Lab, Nanjing Forestry University, Nanjing, Jiangsu, 210037, China;1. Catalysis and Nanostructured Materials Research Laboratory, School of Chemical Engineering, College of Engineering, University of Tehran, P.O. Box 11155/4563, Tehran, Iran;2. School of Engineering, Faculty of Science and Engineering, Macquarie University, Sydney, Australia;3. Oil and Gas Center of Excellence, University of Tehran, P.O. Box 11155/4563, Tehran, Iran;1. Laboratorio de Materiais da UFF (LaMUFF), Instituto de Química, Universidade Federal Fluminense, Campus Valonguinho, 24020-141, Niterói, RJ, Brazil;2. Universidade de São Paulo (USP), Cidade Universitária, Av. Prof. Lineu Prestes 748, 05508-000, São Paulo, SP, Brazil;1. International Academy of Optoelectronics at Zhaoqing, South China Normal University, Liyuan Street, 526238, Guangdong, China;2. National Nanolaboratory, Al-Farabi Kazakh National University, 71 Al-Farabi Ave, 050000, Almaty, Kazakhstan;3. Nazarbayev University, 53 Kabanbay Batyr St, 010000, Astana, Kazakhstan;4. ARC Centre of Excellence in Exciton Science, School of Chemistry, University of Melbourne, Parkville, VIC, 3010, Australia;5. Institute of Fundamental Technological Research, Polish Academy of Sciences, 02-106 Warsaw, Poland;1. Key Laboratory of Industrial Automation Control Technology and Information Processing (Fuzhou University), Fujian Province University, School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou, 350116, PR China;2. National Engineering Laboratory for Electric Vehicles, Beijing Institute of Technology, Beijing, 100081, PR China;3. Key Laboratory of Industrial Automation Control Technology and Information Processing (Fuzhou University), Fujian Province University, Fuzhou, 350116, PR China |
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| Abstract: | Inspired by the TM?N4 coordination environment in single-atom catalysts, four novel TM-decorated B24N24 (TM = Sc, Ti) fullerenes with six TM?N4 or TM?B4 units are designed. Molecular dynamic simulations confirm that the four TM6B24N24 fullerenes are thermodynamically stable. Their hydrogen storage properties were investigated using density functional theory calculations. Sc/Ti atoms bind to the N4/B4 cavities with an average interaction energy of 6.30–11.96 eV. Hence, the problem of clustering can be avoided. 36H2 could be adsorbed with average hydrogen adsorption energies of 0.18–0.55 eV. The lowest hydrogen desorption temperatures at atmospheric pressure for Sc6B24N24(N4)–36H2, Sc6B24N24(B4)–36H2, Ti6B24N24(N4)–36H2, and Ti6B24N24(B4)–36H2 are 255 K, 318 K, 243 K, and 408 K, respectively. The maximum hydrogen gravimetric densities of the Sc6B24N24 and Ti6B24N24 systems are 7.74 wt% and 7.50 wt%, respectively. Therefore, the novel Sc6B24N24 and Ti6B24N24 could be suitable as potential hydrogen storage materials at ambient temperature. |
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| Keywords: | Hydrogen storage Transition metal decorated Molecular dynamic simulations Density functional theory calculation |
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