文献类型：期刊文献

英文题名：B-24 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, YS[1]

机构：[1]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450002, Peoples R China;[2]North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Ctr Clean Energy & Quantum Struct, Zhengzhou 450052, Peoples R 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：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450011, Peoples R China.

年份：2013

卷号：77

起止页码：31-34

外文期刊名：COMPUTATIONAL MATERIALS SCIENCE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000321053600005)】；

基金：The work was support partly by the NSF of China (Grant No. 11104072), partly by the College Young Backbone Teacher Foundation of Henan Province under (Grant No. 2010GGJS-123), and partly by the Research Project of Basic and Cutting-edge Technology of Henan Province (Grant No. 112300410261).

语种：英文

外文关键词：Hydrogen storage; Lithium storage; Binding energy

摘要：First-principles calculations are carried out to explore the possibility of using Li-decorated B-24 clusters for storage of lithium and molecular hydrogen. With nine lithium atoms adsorbed on B-24, 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 B-24 clusters have considerable potential as promising high-capacity hydrogen storage materials. Through the polarization mechanism, each Li atom can catch two H-2 molecules leading to a H-2 storage capacity of about 9.24 wt%. (c) 2013 Elsevier B.V. All rights reserved.