Na decorated B_6 cluster and its hydrogen storage properties  

作　　者：阮文 伍冬兰 罗文浪 余晓光 谢安东 

机构地区：[1]College of Mathematics and Physics,Jinggangshan University

出　　处：《Chinese Physics B》2014年第2期199-203,共5页中国物理B（英文版）

基　　金：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);the Key Subject of Atomic and Molecular Physics in Jiangxi Province,China (Grant No.2011-2015)

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.mo1^-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.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.mo1^-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 capa-bility 

分 类 号：O647.3[理学—物理化学]