High hydrogen-storage capacity of B-adsorbed graphene: First-principles calculation |
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| Authors: | Jianfu Li Xiaoli Wang Kai Liu Yuanyuan Sun Li Chen |
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| Institution: | 1. School of Sciences, Linyi University, Linyi 276005, PR China;2. National Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, PR China;1. Department of Physics, Sri Sathya Sai Institute of Higher Learning, Prashanthi Nilayam 515134, India;2. Alternative Energy and Nanotechnology Laboratory (AENL), Nano Functional Materials Technology Centre (NFMTC), Department of Physics, Indian Institute of Technology Madras (IITM), Chennai 600036, India;3. Department of Physics and Astronomy, Clemson Nanomaterials Center, Center for Optical Materials Science & Engineering Technologies, Clemson University, Clemson, SC 29634, USA;1. Student, Department of Mechanical Engineering, University of Petroleum & Energy Studies, Bidoli, Via PremNager Dehradun, Pin-248007, India;2. Department of Physics, College of Engineering Studies, University of Petroleum & Energy Studies, Bhidoli, Via Prem Nagar, Dehradun, Pin-248007, India;1. Department of Chemical Engineering, Institute of Chemical Technology, Mumbai, 400019, India;2. Chemistry Division, Bhabha Atomic Research Center, Mumbai, 400085, India;3. Homi Bhabha National Institute, Anushaktinagar, Mumbai, 400085, India;4. Materials Group, Bhabha Atomic Research Center, Mumbai, 400085, India;1. Alternative Energy and Nanotechnology Laboratory (AENL), Nano-Functional Materials Technology Centre (NFMTC), Department of Physics, Indian Institute of Technology Madras (IITM), Chennai 600 036, India;2. Department of Physics, IITM, Chennai 600036, India |
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| Abstract: | Based on density functional calculations, boron-adsorbed graphene has been found to be a kind of hydrogen-storage medium. B-adsorbed graphene has excellent hydrogen-storage capacity: when the B atoms are adsorbed on one side, the hydrogen-storage capacity is up to 10.10 wt% and when the adsorption is on both sides the capacity is up to 16.95 wt%. In each of these two cases, the hydrogen-storage capacity exceeds 6 wt%, surpassing the target of US Department of Energy (DOE). The calculated adsorption energy of H2 molecules is ?0.209 eV/H2 and ?0.208 eV/H2 for single-side and both-sides B-adsorbed graphene, respectively, which is within the range ?0.2 to ?0.6 eV/H2 and indicates that hydrogenous storage can be recycled in near ambient conditions. By analyzing the electron density distribution of the adsorbed system, we have found that the high hydrogen-storage capacity was due to the change of electron distribution of H2 molecules and graphene by adsorbed B atoms. |
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