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H2在Mo(001)表面吸附的第一原理研究
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四川省青年科技基金(03ZQ026-061)和四川省青年基金(07ZB104)資助


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

    采用第一原理的密度泛函理論(DFT)計(jì)算了H2分子在Mo(001)表面的吸附，得到了吸附構(gòu)型的各種參數(shù)，并且計(jì)算了H2分子在 Mo(001) 表面3個(gè)位置(頂位，橋位，穴位)吸附后的能量，結(jié)果表明在穴位吸附能最高。分析了H原子與Mo原子最臨近距離dH-Mo與H2分子的鍵長(zhǎng)在吸附前后的變化；通過對(duì)H2分子及在Mo(001)表面吸附的態(tài)密度圖的分析，最后得出吸附主要原因是由于H2分子的1s軌道與Mo的4d軌道發(fā)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

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黃多輝,楊俊生. H2在Mo(001)表面吸附的第一原理研究[J].稀有金屬材料與工程,2011,40(3):438~442.[Huang Duohui, Yang Junsheng. First-Principles Study of H2 Adsorption on Mo(001) Surface[J]. Rare Metal Materials and Engineering,2011,40(3):438~442.]
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  • 收稿日期:2010-03-20
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