Spatial configurations and X-ray absorption of Ti catalyzing on NaAlH4 surfaces: Car-Parrinello molecular dynamics and density functional theory study
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

Keywords: NaAlH4,Car-Parrinello ab initio molecular dynamics,density functional theory,x ray absorption near-edge structure
NaAlH4,Car-Parrinello分子动力学,密度泛函理论,X射线吸收近边结构

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Abstract:

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

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