External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene

文献情報

出版日 2014-09-30

DOI 10.1039/C4CP02638A

インパクトファクター 3.676

著者

Er Hong Song, Sung Ho Yoo, Jae Joon Kim, Shiau Wu Lai, Qing Jiang, Sung Oh Cho

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene

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