文献类型：期刊文献

英文题名：The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study

作者：Song, Nahong[1];Wang, Yusheng[2,3,4];Ding, Songyang[1];Yang, Yuye[1];Zhang, Jing[2,5];Xu, Bin[2,5];Yi, Lin[5];Jia, Yu[3,4]

第一作者：宋纳红

通讯作者：Wang, YS[1]

机构：[1]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[2]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China;[3]Zhengzhou Univ, Int Joint Res Lab Quantum Funct Mat Henan, Zhengzhou 450001, Peoples R China;[4]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China;[5]Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, 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), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Henan, Peoples R China.

年份：2015

卷号：117

起止页码：63-67

外文期刊名：VACUUM

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000356114500014)】；

基金：The work was support by the NSF of China (Grant Nos. 11404112, 11104072) and Research in Cutting-edge Technologies of Zhengzhou (Grant No. 141PRKXF622).

语种：英文

外文关键词：Hydrogen storage; Decoration; WS2 sheet

摘要：The hydrogen storage properties of Li-decorated graphene-like monolayer WS2 have been systematically studied by using first principles calculations based on density functional theory. The present results bring to light that the pristine WS2 is not suitable for storing hydrogen due to the very weak interaction between the pristine WS2 sheet and the H-2 molecules. The Li atoms can be adsorbed strongly on both sides of WS2 without clustering owing to the larger binding energy of Li to WS2 sheet and the Coulomb repulsion between the Li adatoms. The results reveal that the adsorption of H-2 molecules comes from not only electrostatic force between the Li atom and H-2 molecules, but also the hybridization mechanism between the sigma orbital of H-2 molecules and the p orbital of S atom. This is quite different from the other materials where there are no orbital hybridizations between the H-2 molecules and the host materials. For the 2Li/WS2 system, the average adsorption energy is 0.13 eV/H-2, indicating that Li decorated WS2 can be an optimal choice for the reversible hydrogen adsorption/desorption at room temperature. (C) 2015 Elsevier Ltd. All rights reserved.