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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Interaction between Catalyst and Support.2.Low Coverage of Co and Ni at the Alumina Surface
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Interaction between Catalyst and Support.2.Low Coverage of Co and Ni at the Alumina Surface

机译：催化剂与载体之间的相互作用2.氧化铝表面钴和镍的覆盖率低

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摘要

The electronic and geometric structure of #alpha#-Al_2O_3(0001) surface with and without adsorbed Co and Ni atoms has bee ninvestigated using the full-potential linearized augmented plane-wave density-functional theory method.It has been found that the truncated #alpha#-Al_2O_3(0001) surface undergoes a large surface reconstruction from its bulk structure,which is further chaged upon the metal atom adsorption.Geometries,energies,and electronic properties of the partially optimized and te truncated undistorted #alpha#-Al_2O_3 slabs are compared.Electronic "surface state levels"due to the unsatisfied bonding of the A1 atoms at both ends of the slab are identified.Among several geometries,the 3-fold oxygen site has been found to be the only stable adsorption site for both Co and Ni atoms,Several factors determine the metal-support interaction between the Co(or Ni) atom and the #alpha#-Al_2O_3 substrate.Among these factors,the "screeed ligand field"effects of partially occupied 3d electrons and the further relaxation of the #alpha#-Al_2O_3 substrate are shown to have the largest contributions to the adsorption energy.
机译：利用全能线性化增强平面波密度泛函理论方法研究了具有和不具有吸附的Co和Ni原子的＃alpha＃-Al_2O_3（0001）表面的电子和几何结构。 alpha＃-Al_2O_3（0001）表面从其整体结构进行了大的表面重构，这进一步阻碍了金属原子的吸附。部分优化和截短的未变形＃alpha＃-Al_2O_3平板的几何形状，能量和电子性能由于平板两端的A1原子键合不令人满意，电子的“表面态能级”得以确定。在几种几何结构中，三重氧位点是Co和Co的唯一稳定吸附点。 Ni原子，几个因素决定了Co（或Ni）原子与＃alpha＃-Al_2O_3衬底之间的金属-载体相互作用。在这些因素中，部分3d电子的“杂化配体场”效应s和进一步松弛＃alpha＃-Al_2O_3底物对吸附能的贡献最大。

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