中国物理B ›› 2014, Vol. 23 ›› Issue (2): 23102-023102.doi: 10.1088/1674-1056/23/2/023102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Na decorated B6 cluster and its hydrogen storage properties

阮文, 伍冬兰, 罗文浪, 余晓光, 谢安东   

  1. College of Mathematics and Physics, Jinggangshan University, Ji’an 343009, China
  • 收稿日期:2013-04-16 修回日期:2013-07-06 出版日期:2013-12-12 发布日期:2013-12-12
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11264020 and 11364023), the Science Foundation of the Educational Committee of Jiangxi Province, China (Grant Nos. GJJ12463, 11530, and 11540), the Doctoral Startup Fund of Jinggangshan University, China (Grant No. JZB11003), and the Key Subject of Atomic and Molecular Physics in Jiangxi Province, China (Grant No. 2011-2015).

Na decorated B6 cluster and its hydrogen storage properties

Ruan Wen (阮文), Wu Dong-Lan (伍冬兰), Luo Wen-Lang (罗文浪), Yu Xiao-Guang (余晓光), Xie An-Dong (谢安东)   

  1. College of Mathematics and Physics, Jinggangshan University, Ji’an 343009, China
  • Received:2013-04-16 Revised:2013-07-06 Online:2013-12-12 Published:2013-12-12
  • Contact: Ruan Wen E-mail:ruanwensongyan@126.com
  • About author:31.15.es; 36.40.Qv; 21.60.Gx; 88.30.R-
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11264020 and 11364023), the Science Foundation of the Educational Committee of Jiangxi Province, China (Grant Nos. GJJ12463, 11530, and 11540), the Doctoral Startup Fund of Jinggangshan University, China (Grant No. JZB11003), and the Key Subject of Atomic and Molecular Physics in Jiangxi Province, China (Grant No. 2011-2015).

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摘要： The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311+G (d, p) basis set. For NamB6 (m=1–3) clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule (AAE/H2) of 0.6851 kcal·mol-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.

关键词: NamB6 (m=1–, 3) clusters, density functional theory, adsorption energy, hydrogen storage capability

Abstract: The structures and hydrogen storage properties of sodium atoms decorated B6 clusters are investigated by the B3LYP method with a 6-311+G (d, p) basis set. For NamB6 (m=1–3) clusters, Na atoms are always inclined to separate far enough from each other and not cluster together on a B6 cluster surface so that each Na atom has sufficient space to bind hydrogen molecules. The hydrogen storage gravimetric density of a two Na atoms decorated B6 cluster is 17.91 wt% with an adsorption energy per H2 molecule (AAE/H2) of 0.6851 kcal·mol-1. The appropriate AAE/H2 and preferable gravimetric density of the two Na atoms decorated B6 cluster complex indicate that it is feasible for hydrogen storage application in ambient conditions.

Key words: NamB6 (m=1–3) clusters, density functional theory, adsorption energy, hydrogen storage capability

中图分类号:  (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))

  • 31.15.es
36.40.Qv (Stability and fragmentation of clusters) 21.60.Gx (Cluster models) 88.30.R- (Hydrogen storage)