中文摘要：

为了探求过渡金属催化剂对催化合成储氢材料Na Al H4效果的影响,本文采用第一性原理方法研究了多种金属原子取代Al（111）表面铝原子形成的合金表面对氢的催化分解的影响.计算结果表明,Sc,V,Fe,Ti原子掺杂的表面对氢分子分解具有催化作用.H2在对应的掺杂表面催化分解所需要的活化能分别为0.54 eV,0.29 eV,0.51 eV,0.12 eV.H原子在Sc,V,Ti掺杂表面扩散需要的活化能分别为0.51 eV,0.66 eV,0.57 eV.同时,过渡金属掺杂在Al表面时倾向于分散分布,增加掺杂表面的掺杂原子个数,掺杂表面的催化效果体现为单个掺杂过渡金属原子的催化效果.本研究将为金属掺杂Al（111）表面催化加氢合成Na Al H4提供理论参考.

英文摘要：

To investigate the catalytic activity of transition metals in hydrogenation process, the density-functional method has been performed to study the hydrogen interaction with metal-doped Al（111） surfaces. Results indicate that Al（111） surfaces doped with Sc, V, Fe, or Ti atom can effectively enhance hydrogenation reaction. H2 dissociation barriers on Sc, V, Fe and Ti doped surfaces are 0.54 e V, 0.29 e V, 0.12 e V, and 0.51 e V respectively, while diffusion barrier for H atom away from the Sc, V, and Ti doped surfaces are 0.51 e V, 0.66 e V, and 0.57 e V correspondently. Especially, V doped Al（111） surface has shown an amazing catalytic hydrogenation performance for the lower activating energy and diffusion barrier. Moreover, the metal atoms tend to be uniformly distributed on the Al（111） surface. And increasing the number of doping metal atoms, the catalytic performance are similar to that of the isolated transition metal atom doped Al（111） surface. This research may provide a reference to study the metal activity of hydrogen reuptake for Na Al H4.