H2在Mo(001)表面吸附的第一原理研究

First-Principles Study of H2 Adsorption on Mo(001) Surface

摘要:

采用第一原理的密度泛函理论(DFT)计算了H2分子在Mo(001)表面的吸附，得到了吸附构型的各种参数，并且计算了H2分子在 Mo(001) 表面3个位置(顶位，桥位，穴位)吸附后的能量，结果表明在穴位吸附能最高。分析了H原子与Mo原子最临近距离dH-Mo与H2分子的键长在吸附前后的变化；通过对H2分子及在Mo(001)表面吸附的态密度图的分析，最后得出吸附主要原因是由于H2分子的1s轨道与Mo的4d轨道发生相互作用

Abstract:

The density functional theory (DFT) of first-principles studies were adopted to calculate adsorption of H2 on Mo(001) surface. The structure parameters and the adsorption energy at three adsorption sites (top, bridge, hollow) of H2 on Mo(001) surface were obtained. The calculation results show that the highest adsorption energy is at the top site. The changes of the nearest distance between H atom and Mo atom dH-Mo with the H2 molecule bond length before and after the adsorption were analyzed. From the analysis of the density of states of H2 and the adsorption of H2 on Mo(001) surface, the adsorption reasons is the interaction between the 1s orbit of the H2 molecule and the 4d orbit of the base metal