Metal adatoms-decorated silicene as hydrogen storage media |
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Authors: | Yusheng Wang Rui Zheng Haiyan Gao Jing Zhang Bin Xu Qiang Sun Yu Jia |
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Affiliation: | 1. College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China;2. International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou 450001, China |
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Abstract: | Hydrogen storage properties of 10 different adatom decorated silicene are carried out using density functional theory calculations with long-range van der Waals dispersion correction. It is found that the binding energy between metal adatoms and the silicene is greater than the cohesive energy of bulk metal so that clustering of adatom will not occur once it is bonded with silicene. The adsorption of H2 on Li, Na, K, Mg, Ca, and Au decorated silicene is a weak physisorption. Differently, a weaker chemisorption is responsible for the adsorption of H2 on Be, Sc, Ti, and V decorated silicene. In particular, silicene with Na, K, Mg, and Ca decorating on both sides leads to 7.31–9.40 wt% hydrogen storage capacity with desirable adsorption energy, indicating that the metal-decorated silicene can serve as a high capacity hydrogen storage medium. |
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Keywords: | Hydrogen storage Silicene Decoration |
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