文献类型：期刊文献

中文题名：Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media

英文题名：Sc-Decorated WS2 Nanoribbons as Hydrogen Storage Media

作者：Xu, Bin[1,4];Wang, Yu-Sheng[1];Song, Na-Hong[2];Zhang, Jing[1,4];Li, Meng[3];Yi, Lin[4]

第一作者：Xu, Bin

通讯作者：Wang, YS[1]

机构：[1]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China;[2]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Peoples R China;[3]Zhongyuan Univ Technol, Coll Sci, Zhengzhou 450007, Peoples R China;[4]Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China

第一机构：College of Mathematics and Information Science, North China University, Water Resources and Electric Power, Zhengzhou, 450011, China

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China.

年份：2016

卷号：0

期号：1

中文期刊名：中国物理快报：英文版

外文期刊名：CHINESE PHYSICS LETTERS

收录：CSTPCD;;EI(收录号：20220711652974);Scopus(收录号：2-s2.0-84954185425);CSCD:【CSCD2015_2016】；

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, and the Foundation of Henan Educational Committee under Grant No 14B140020.

语种：英文

中文关键词：储氢性能;WS2;纳米带;装饰用;存储媒体;SC;密度泛函理论;第一原理计算

外文关键词：Density functional theory - Hydrogen storage - Monolayers - Nanoribbons - Tungsten compounds

摘要：The hydrogen storage behavior of Sc-decorated WS_2 monolayer and WS_2 nanoribbons is systematically studied by using first principles calculations based on the density functional theory.The present results indicate that an Scdecorated WS_2 monolayer is not suitable for storing hydrogen due to the weak interaction between the monolayer WS_2 sheet and the Sc atoms.It is found that both the hybridization mechanism and the Coulomb attraction make the Sc atoms stably adsorb on the edges of WS_2 nanoribbons without ciustering.The 2SC/WS_2NRS system can adsorb at most eight H_2 molecules with average adsorption energy of 0.20eV/H_2.The resuits show that the desorption of H_2 is possible by lowering the pressure or by increasing the temperature.
The hydrogen storage behavior of Sc-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 Sc-decorated 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 mechanism and the Coulomb attraction make the Sc atoms stably adsorb on the edges of WS2 nanoribbons without clustering. The 2Sc/WS(2)NRs system can adsorb at most eight H-2 molecules with average adsorption energy of 0.20 eV/H-2. The results show that the desorption of H-2 is possible by lowering the pressure or by increasing the temperature.