%0 Journal Article
%T Hydrogen storage capacity of Y-coated Si@Al12 clusters<br>钇覆盖Si@Al12团簇的贮氢性能
%A Huang Hai-Shen
%A Wang Xiao-Man
%A Zhao Dong-Qiu
%A Wu Liang-Fu
%A Huang Xiao-Wei
%A Li Yun-Cai
%A <br>黄海深
%A 王小满
%A 赵冬秋
%A 伍良福
%A 黄晓伟
%A 李蕴才
%J 物理学报
%D 2012
%I 
%X The adsorption property of hydrogen molecules on YmSi@Al12 (m=1—3) cluster is investigated using the density functional theory. The results show that yttrium atoms do not suffer from clustering on the Si@Al12 cluster. The 18-electron rule can be used to design these systems, and Si@Al12 cluster coated with three yttrium atoms can adsorb 16 H2 molecules with a gravimetric density of up to 5.0 wt%. The calculated adsorption energy of 0.324-0.527 eV/H2 molecule is suited for reversible hydrogen storage in near-ambient conditions.
%K YmSi@Al12 clusters
%K adsorption energy
%K density functional theory
%K hydrogen storage medium<br>YmSi@Al12团簇
%K 吸附能
%K 密度泛函理论
%K 贮氢材料
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=78F360FC29C479118F0B4924F10045FA&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=DF92D298D3FF1E6E&sid=419560B5D6FD3961&eid=5B669FCF31644284&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=33