文献类型：期刊文献

英文题名：B24 cluster as promising material for lithium storage and hydrogen storage applications

作者：Song, Nahong[1]; Lv, Jian[2]; Wang, Yusheng[2,3]

第一作者：宋纳红

通讯作者：Wang, Y.

机构：[1] College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou 450002, China; [2] College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, China; [3] Center of Clean Energy and Quantum Structures, School of Physics and Engineering, Zhengzhou University, Zhengzhou 450052, 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 450011, China

年份：2013

卷号：77

起止页码：31-34

外文期刊名：Computational Materials Science

收录：EI(收录号：20132116351547);Scopus(收录号：2-s2.0-84877763579)

语种：英文

外文关键词：Hydrogen storage - Calculations - Lithium

摘要：First-principles calculations are carried out to explore the possibility of using Li-decorated B24 clusters for storage of lithium and molecular hydrogen. With nine lithium atoms adsorbed on B24, the specific capacity reaches up to 749.1 mA h/g, which is much higher than that of conventional graphite-based electrode materials. The results also show that Li-decorated B24 clusters have considerable potential as promising high-capacity hydrogen storage materials. Through the polarization mechanism, each Li atom can catch two H2 molecules leading to a H2 storage capacity of about 9.24 wt%. ? 2013 Elsevier B.V. All rights reserved.