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]; Ding, Songyang[1]; Yang, Yuye[1]; Zhang, Jing[2,4]; Xu, Bin[2,4]; Yi, Lin[4]; Jia, Yu[3]

第一作者：宋纳红

通讯作者：Wang, Yusheng

机构：[1] College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou, Henan, 450000, China; [2] College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450011, China; [3] International Joint Research Laboratory for Quantum Functional Materials of Henan, School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China; [4] Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, 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：[2]College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450011, China

年份：2015

卷号：117

起止页码：63-67

外文期刊名：Vacuum

收录：EI(收录号：20151800802154);Scopus(收录号：2-s2.0-84928503399)

语种：英文

外文关键词：Atoms - Binding energy - Density functional theory - Molecules - Lithium - Monolayers - Tungsten compounds - Gas adsorption - Calculations

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 H2 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 H2 molecules comes from not only electrostatic force between the Li atom and H2 molecules, but also the hybridization mechanism between the σ orbital of H2 molecules and the p orbital of S atom. This is quite different from the other materials where there are no orbital hybridizations between the H2 molecules and the host materials. For the 2Li/WS2 system, the average adsorption energy is 0.13 eV/H2, indicating that Li decorated WS2 can be an optimal choice for the reversible hydrogen adsorption/desorption at room temperature. ? 2015 Elsevier Ltd.