Chemical Reactivity Indices as a Tool for Understanding the Support-Effect in Supported Metal Oxide Catalysts

被引：15

作者：

Fievez, Tim ^{[1
]}

Weckhuysen, Bert M. ^{[2
]}

Geerlings, Paul ^{[1
]}

De Proft, Frank ^{[1
]}

机构：

[1] Vrije Univ Brussel, B-1050 Brussels, Belgium

[2] Univ Utrecht, Dept Inorgan Chem & Catalysis, Debye Inst Nanomat Sci, NL-3584 CA Utrecht, Netherlands

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 46期

关键词：

AB-INITIO PSEUDOPOTENTIALS; MOLECULAR-STRUCTURE; SELECTIVE OXIDATION; METHANOL; FORMALDEHYDE; DENSITY; ENERGY; SPECTROSCOPY; HARDNESS; ORIGIN;

D O I：

10.1021/jp903913m

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：

The oxidation of methanol to formaldehyde on supported vanadium oxides is investigated with chemical reactivity indices. Starting from a simple model for isolated vanadium oxides supported oil SiO2, Al2O3, TiO2, and ZrO2, a detailed investigation of the reaction mechanism for methanol oxidation on these catalysts is presented, Our results follow current insights into the reaction mechanism and provide a new interesting way for rationalizing the support-effect oil the basis of the concept of bond ionicity as probed by computed electrostatic potential based atomic charges for the vanadium and oxygen atoms. The origin of this rationalization is further investigated by visualizing the density of the determining vanadium-oxygen-support structure for the different supports.

引用

页码：19905 / 19912

页数：8

共 44 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].