Yttrium-decorated C48B12 as hydrogen storage media: A DFT study |
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| Affiliation: | 1. School of Mathematics & Physics, Qingdao University of Science & Technology, Qingdao, 266061, China;2. College of Automation & Electronic Engineering, Qingdao University of Science & Technology, Qingdao, 266061, China;1. College of Science, Hohai University, Nanjing, Jiangsu 210098, China;2. College of Agricultural Engineering, Nanyang Normal University, Henan Key Laboratory of Ecological Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province, Collaborative Innovation Center of Water Security for Water Source Region of Mid-line of South-to-North Diversion Project of Henan Province, Nanyang, Henan 473061, China;1. School of Science and Engineering, Ateneo de Manila University, Katipunan Ave, Quezon City, 1108 Metro Manila, Philippines;2. DOST-ASTHRDP, PCIEERD & Division IX-NRCP, Gen. Santos Ave., Bicutan, Taguig City 1631, Philippines;1. Institute of Nano Science and Nano Technology, University of Kashan, Kashan, Iran;2. Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Kashan, Iran |
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| Abstract: | We report a density functional theory calculation dedicated to analyze the behavior of hydrogen adsorption on Yttrium-decorated C48B12. Electron deficient C48B12 is found to promote charge transfer between Y atom and substrate leading to an enhanced local electric field which can significantly improve the hydrogen adsorption. The analysis shows that Y atoms can be individually adsorbed on the pentagonal sites without clustering of the metal atoms, and each Y atom can bind up to six H2. molecules with an average binding energy of −0.46 eV/H2, which is suitable for ambient condition hydrogen storage. The Y atoms are found to trap H2 molecules through well-known “Kubas-type” interaction. Our simulations not only clarify the mechanism of the reaction among C48. B12, Y atoms and H2 molecules, but also predict a promising candidate for hydrogen storage application with high gravimetric density (7.51%). |
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| Keywords: | Hydrogen storage |
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