New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study

被引：46

作者：

Bromley, ST

Sankar, G

Catlow, CRA

Maschmeyer, T

Johnson, BFG

Thomas, JM

机构：

[1] UCL Royal Inst Great Britain, Davy Faraday Res Lab, London W1X 4BS, England

[2] Delft Univ Technol, Lab Appl Organ Chem & Catalysis, DelftChemTech, NL-2628 BL Delft, Netherlands

[3] Univ Cambridge, Dept Mat Sci, Cambridge CB2 3QZ, England

[4] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 340卷 / 5-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(01)00424-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An ensemble of Ru12Cu4C2 bimetallic clusters derived from organometallic precursors and anchored within mesoporous silica is investigated with molecular mechanics (MM) and ab initio techniques. The computational study, guided by experiment, yields a representative cluster structure which is compared with EXAFS data. The comparison yields possible insights into the effects of cluster structure upon the thermal decomposition of the carbonyl ligands. Density functional theory (DFT) calculations suggest an unexpected structural modification of the silica-supported cluster upon removal of the attendent carbonyl ligands, in particular the displacement of the central carbido atoms. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：524 / 530

页数：7

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