External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene
Literature Information
Er Hong Song, Sung Ho Yoo, Jae Joon Kim, Shiau Wu Lai, Qing Jiang, Sung Oh Cho
Hydrogen storage and release are two essential parameters that define the efficiency of a hydrogen storage medium. Herein, we investigate the effects of the external electric field F on the adsorption–desorption of H2 on a Ca-decorated silicene system (Ca–silicene) based on density functional theory calculations. Our study demonstrates that nine H2 molecules per Ca atom can be adsorbed and 6.4 wt% H2 can be adsorbed on Ca–silicene with an average binding energy of 0.19 eV per H2, while the appropriate F can be used to effectively enhance the hydrogen storage–release on the Ca–silicene system. The high synergetic effect may be attributed to the observation that F induces an enhancement of the charge transfer between H2 molecules and the Ca–silicene system. Thus, the Ca–silicene system together with the synergy of F can efficiently facilitate H2 adsorption–desorption, completing the whole hydrogen storage–release cycle.
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