氢分子在Cu (111) 表面吸附与解离的第一性原理研究

First-Principles Study on H2 Adsorption and Dissociation on Cu (111) Surface

  • 摘要: 采用基于密度泛函理论的第一性原理对氢分子与Cu (111) 表面的相互作用进行了研究。计算结果表明氢分子是否解离取决于氢分子距表面的初始距离和其初始构型。当氢分子垂直于Cu (111) 表面放置时,在距离表面0.37~4.0 Å范围内,氢分子与Cu (111) 表面相互作用后均不会解离,物理吸附在Cu (111) 表面;当氢分子平行于Cu (111) 表面放置时,有的氢分子解离成氢原子后化学吸附于表面六角 (hcp) 或面心 (fcc) 位。氢分子在桥位 (bri) 并沿211方向平行靠近Cu (111) 表面时,氢分子解离的临界距离约为1.35 Å,其他情况下在0.65~0.85 Å之间。

     

    Abstract: The interactions of hydrogen molecules (H2) and the Cu (111) surface have been studied by using density functional theory based first-principles calculations. The results show that the dissociation of H2 depends mainly on the initial distance from H2 to the surface (hH) and the initial H2 configurations. The H2 molecules of vertical adsorption on Cu (111) are not dissociated for the initial hH of 0.3-4.0 Å, and the undissociated H2 is physically adsorbed on the Cu (111) surface. When H2 molecules are adsorbed on Cu (111) surface in parallel, some of the H2 are dissociated into two hydrogen atoms, which occupy hcp and fcc sites and form stable chemisorption on the Cu (111) surface. The critical distance of H2 dissociation at bri sites is 1.35 Å for parallel adsorption along the211 direction and 0.65-0.86 Å for other cases.

     

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