Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media

徐斌; 王玉生; 宋纳红; 张静; 李梦; 易林

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Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media

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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.

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《中国物理快报：英文版》 |2016年第1期|104-108|共5页
作者
徐斌; 王玉生; 宋纳红; 张静; 李梦; 易林;
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作者单位

College of Mathematics and Information Science;

North China University of Water Resources and Electric Power;

Department of Physics;

Huazhong University of Science and Technology;

College of Computer and Information Engineering;

Henan University of Economics and Law;

College of Science;

Zhongyuan University of Technology;

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原文格式 PDF
正文语种 chi
中图分类功能材料;
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;

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Sc-Decorated WS_2 Nanoribbons as Hydrogen Storage Media

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