Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media  

作　　者：徐斌 王玉生 宋纳红 张静 李梦 易林 

机构地区：[1]College of Mathematics and Information Science,North China University of Water Resources and Electric Power [2]Department of Physics,Huazhong University of Science and Technology [3]College of Computer and Information Engineering,Henan University of Economics and Law [4]College of Science,Zhongyuan University of Technology

出　　处：《Chinese Physics Letters》2016年第1期104-108,共5页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 11404112;the Research in Cutting-Edge Technologies of Zhengzhou under Grant No 141PRKXF622;the Foundation of Henan Educational Committee under Grant No14B140020

摘　　要：The hydrogen storage behavior of So-decorated WS2 monolayer and WS2 nanoribbons is systematically studied by using first principles calculations based on the density functional theory. The present results indicate that an Sedecorated WS2 monolayer is not suitable for storing hydrogen due to the weak interaction between the monolayer WS2 sheet and the Sc atoms. It is found that both the hybridization meeh^nism and the Coulomb attraction make the Sc atoms stably adsorb on the edges of WS2 nanoribbons without clustering. The 2Sc/WS2NRs system can adsorb at most eight H.2 molecules with average adsorption energy of 0.20 eV/H2. The results show that the desorption of H2 is possible by lowering the pressure or by increasing the temperature.The hydrogen storage behavior of So-decorated WS2 monolayer and WS2 nanoribbons is systematically studied by using first principles calculations based on the density functional theory. The present results indicate that an Sedecorated WS2 monolayer is not suitable for storing hydrogen due to the weak interaction between the monolayer WS2 sheet and the Sc atoms. It is found that both the hybridization meeh^nism and the Coulomb attraction make the Sc atoms stably adsorb on the edges of WS2 nanoribbons without clustering. The 2Sc/WS2NRs system can adsorb at most eight H.2 molecules with average adsorption energy of 0.20 eV/H2. The results show that the desorption of H2 is possible by lowering the pressure or by increasing the temperature.

关 键 词：WS on NRS SC it IS Sc-Decorated WS2 Nanoribbons as Hydrogen Storage Media of 

分 类 号：TB383.1[一般工业技术—材料科学与工程] TB34