文献类型：期刊文献

英文题名：Electric field improved hydrogen storage of Ca-decorated monolayer MoS2

作者：Song, Nahong[1,3];Wang, Yusheng[2,3];Gao, Haiyan[2];Jiang, Weifen[2];Zhang, Jing[2];Xu, Bin[2];Sun, Qiang[3];Jia, Yu[3]

第一作者：Song, Nahong;宋纳红

通讯作者：Jia, Y[1]

机构：[1]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450002, Peoples R China;[2]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China

第一机构：河南财经政法大学计算机与信息工程学院

通讯机构：[1]corresponding author), Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China.

年份：2015

卷号：379

期号：9

起止页码：815-819

外文期刊名：PHYSICS LETTERS A

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000351321500003)】；

基金：The work was supported partly by "973 project" (No. 2012CB921300), partly by the NSF of China (Grant Nos. 11404112, 11104072) and the Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622). The calculations were performed on the High Performance Clusters of Zhengzhou University.

语种：英文

外文关键词：Hydrogen storage; Electric field; Decoration; Molybdenum disulfide

摘要：Hydrogen storage property of Ca-decorated MoS2 is carried out using first-principles calculations. Our calculations demonstrate that the preferential binding of Ca atoms on MoS2 effectively prevent the Ca clustering. Six H-2 molecules per Ca atom can be adsorbed with a desirable adsorption energy of 0.14 eV/H-2. Both hybridization of the Ca-3d and S-2s with the H-1s orbital and the polarization of the H-2 molecules contribute to the hydrogen adsorption. Our results show that the external electric field can effectively tune the hydrogen adsorption energy, therefore making hydrogen storage and release reversible. (C) 2014 Elsevier B.V. All rights reserved.