title: External electric field induced hydrogen storage/release on calcium-decorated single-layer and bilayer silicene.
abstract: 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.
authors.affiliation: Department of Nuclear and Quantum Engineering, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea. socho@kaist.ac.kr.
authors.forename: Er Hong
authors.initials: EH
authors.lastname: Song
authors.forename: Sung Ho
authors.initials: SH
authors.lastname: Yoo
authors.forename: Jae Joon
authors.initials: JJ
authors.lastname: Kim
authors.forename: Shiau Wu
authors.initials: SW
authors.lastname: Lai
authors.forename: Qing
authors.initials: Q
authors.lastname: Jiang
authors.forename: Sung Oh
authors.initials: SO
authors.lastname: Cho