Structure and reactivity of gold cluster protected by triphosphine ligands: DFT study

被引：7

作者：

Golosnaya, M. N. ^{[1
]}

Pichugina, D. A. ^{[1
]}

Kuz'menko, N. E. ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Dept Chem, Leninskie Gory 1,Str 3, Moscow 119991, Russia

来源：

STRUCTURAL CHEMISTRY | 2019年 / 30卷 / 02期

基金：

俄罗斯基础研究基金会;

关键词：

Gold clusters; Ligands; Density functional theory; O-2; CO; Catalysis; CO oxidation; CO OXIDATION; ELECTRONIC-STRUCTURE; NANOCLUSTERS; COMPLEXES; CATALYSIS; PHOSPHINE; OXYGEN; SUPERATOMS; ACTIVATION; CHEMISTRY;

D O I：

10.1007/s11224-019-01292-2

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure and reactivity of rhombic Au-4 cluster protected by bis(dimethylphosphinomethyl) and phenylacetylide ligands towards CO and O-2 were studied in scalar-relativistic DFT/PBE approach. The cluster is inert to noticeable CO binding or activation, while it reacts with O-2 and forms peroxide [O2Au4(dmmp)(2)(CCCH3)(2)](2+) complexes. The CO oxidation on the cluster was simulated. According to the calculation and analysis of different pathways of reaction, the Au-P fragments of the cluster are the most probable active sites. The protected gold clusters are predicted to be promising heterogeneous catalysts in CO oxidation.

引用

页码：501 / 507

页数：7

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