alnpt团簇及al12xx=ni pd pt ti zr团簇对co催化氧化机理的分析word格式论文.docxVIP

山西师范大学学位论文和CO+O→CO2， 三分子LH反应历程中最重要的一步是OCOO中间体中O-O键的断裂，通过计算发现三分子反应的能垒要比双分子反应的能垒要低，可能的原因是由于邻位 CO分子对O-O键的断裂有一定的影响。通过比较我们得出AIl2X (X=Ti， Zr) 团簇对CO 的催化氧化更有效。【关键词】双金属团簇 密度泛函 CO 氧化【论文类型】基础英文摘要Title: AInPt cIusters and CO oxidation on the AIl2X (X=Ni， Pd， Pt，Ti， Zr) cIustersMajor: ChemistryName: Xiao ZhangSignature: Supervisor: Ling GuoSignature: AbstractWith the single-component clusters gradually in-depth study, mixed doped clusters gradually become the cluster physics topics at the forefront in recent years. Nanomaterials which are performed by nanometer-size clusters show an excellent mechanical properties, magnetism properties, catalytic and thermal properties. And the most important catalysts in the chemical industry are the transition metal alloy. In a variety of metal materials, due to the large work function, very stable chemical properties, good electrical properties, therefore, platinum in the metal alloy has a wide application prospect. A lot of researches have been carried out on platinum doped alloy material of the other metal elements and clusters. This chapter we calculate the geometries and electronic properties of neutral AlnPt (n=1-15) clusters in Gaussian 03 procedure, using DFT /B3LYP method. The growth patten forAlnPt clusters is that the Pt atom substituted the surface atom of the Aln+1 clusters for n13. Starting from n=13, the Pt atom completely falls into the center of the Al-frame. The Pt atom substituted the center atom of the Aln+1 clusters to form the Pt-encapsulated Aln geometries for n13. We also find that the impurity Pt atom causes local structural distortion due to different atomic radii and different bonding characteristics. The binding energy, second-order energy differences, dissociation energy, Ionization potentials, electron affinities, HOMO-LUMO energy gap, in comparison with pure aluminum clusters have been systematically investigated, and we could conclude that: the clusters with atom number of 2, 7 and 11 exhibit higher stability.