A comparative study of the reversible hydrogen storage behavior in several metal decorated graphyne |
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| Authors: | Yanhua Guo Xuexin Lan Juexian Cao Bo Xu Yidong Xia Jiang Yin Zhiguo Liu |
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| Affiliation: | 1. Department of Materials Science and Engineering, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093, China;2. Department of Physics, Institute for Nanophysics and Rare-earth Luminescence, Xiangtan University, Xiangtan 411105, China |
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| Abstract: | In virtue of the first-principle calculations, the hydrogen storage behavior in several metal decorated graphyne was investigated. It is found that the hydrogen storage capacity can be as large as 18.6, 10.5, 9.9 and 9.5 wt% with average adsorption energy of about −0.27, −0.36, −0.76 and −0.70 eV/H2 for Li, Ca, Sc, Ti decorated graphyne, respectively. The results suggest potential candidates for hydrogen storage at ambient condition. The adsorption mechanism for H2 on metal coated graphyne was mainly attributed to the polarization induced by electrostatic field of metal atoms on graphyne and the hybridization between the metal atoms and hydrogen molecules. Furthermore, the formation of super-molecules of hydrogen can enhance the adsorption energy. |
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| Keywords: | Hydrogen storage Adsorption energy Graphyne Binding mechanism |
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