%0 Journal Article
%T Spatial configurations and X-ray absorption of Ti catalyzing on NaAlH4 surfaces: Car-Parrinello molecular dynamics and density functional theory study<br>NaAlH4 表面Ti催化空间构型和X射线吸收光谱: Car-Parrinello分子动力学和密度泛函理论研究
%A Zhou Jing-Jing
%A Chen Yun-Gui
%A Wu Chao-Ling
%A Xiao Yan
%A Gao Tao
%A <br>周晶晶
%A 陈云贵
%A 吴朝玲
%A 肖艳
%A 高涛
%J 物理学报
%D 2010
%I 
%X 通过采用Car-Parrinello分子动力学方法对掺杂Ti前后的NaAlH4(001)2×2×1超晶胞表面晶体在333 K(60 ℃)温度条件催化脱氢的空间构型做了理论研究,发现掺杂Ti的合金中AlH4团的其中两个Al—H键长分别从约1.64 (1 =0.1 nm)增大至1.74和1.93 ,而未掺杂合金表面中AlH4团的4个Al—H键长基本不变,这意味着掺杂Ti相对未掺杂的合金更易于放氢.但在模拟温度条件下并未发现Ti-Al成键趋
%K NaAlH4
%K Car-Parrinello ab initio molecular dynamics
%K density functional theory
%K x ray absorption near-edge structure<br>NaAlH4
%K Car-Parrinello分子动力学
%K 密度泛函理论
%K X射线吸收近边结构
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=6FE89D4E82F67064473E54F15898193D&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=F3090AE9B60B7ED1&sid=D7FAE774F840CE72&eid=AAD6A047D035E987&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=27