B12@Mg20Al12 core-shell molecule: A candidate for high-capacity hydrogen storage material |
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| Affiliation: | 1. Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024, Hebei, China;2. North China Institute of Aerospace Engineering, Langfang 065000, Hebei, China;3. National Key Laboratory for Materials Simulation and Design, Beijing 100083, China;1. Clinical and Central Lab, Putuo People''s Hospital, Tongji University, 1291 Jiangning Road, Shanghai, 200060, China;2. Shanghai Key Lab of Chemical Assessment and Sustainability, School of Chemical Science and Engineering, Tongji University, 1239 Siping Road, Shanghai, 200092, China;1. School of Mechanical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, PR China;2. Xi''an Modern Control Technology Research Institute, Xi''an, 710065, PR China |
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| Abstract: | Based on the first-principles density functional theory, we proposed a stable icosahedral B12-containing core-shell structure of B12@Mg20Al12. The vibrational frequency analysis and the molecular dynamics (MD) simulations indicate the good stability of B12@Mg20Al12 structure. Analysis of the chemical bonding characters shows that there are multi-center two-electron σ bonds formed by p electrons of B and Al atoms and s electrons of Mg atoms, which can form strong connections in the whole B12@Mg20Al12. This can be the powerful evidence of the structural stability. The potential application of B12@Mg20Al12 in hydrogen storage has also been investigated. Calculation results show that about 146 hydrogen molecules, which present a double-shell distribution, can be absorbed at most, corresponding to a high hydrogen capacity of 23.7 wt%, which means the B12@Mg20Al12 can be a promising candidate of high-capacity hydrogen storage materials. |
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| Keywords: | Core-shell structure Density functional theory calculation Hydrogen storage |
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