Sc-Decorated WS$_{2}$ Nanoribbons as Hydrogen Storage Media
Bin Xu1,4 , Yu-Sheng Wang1** , Na-Hong Song2 , Jing Zhang1,4 , Meng Li3 , Lin Yi4
1 College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 4500112 College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou 4500003 College of Science, Zhongyuan University of Technology, Zhengzhou 4500074 Department of Physics, Huazhong University of Science and Technology, Wuhan 430074
Abstract ：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 Sc-decorated 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 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.
收稿日期: 2015-10-11
出版日期: 2016-01-29
:
68.43.Bc
(Ab initio calculations of adsorbate structure and reactions)
73.20.At
(Surface states, band structure, electron density of states)
84.60.Ve
(Energy storage systems, including capacitor banks)
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2016, Vol. 33 
