Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices

被引：42

作者：

Calatayud, M. ^{[1
]}

Tielens, F. ^{[2
]}

De Proft, F. ^{[3
]}

机构：

[1] Univ Paris 06, UMR 7616, Chim Theor Lab, F-75005 Paris, France

[2] Univ Paris 06, UMR 7609, Lab React Surface, F-75005 Paris, France

[3] Vrije Univ Brussel, Fac Weteschappen, Eenheid Algemene Chem, Brussels, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 456卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.03.007

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 existence of stable V2O5 compounds as gas-phase cluster, single crystal or as supported catalyst has motivated the present work aiming at characterizing the chemical reactivity of the different aggregated moieties. We apply the concepts of electrostatic potential and Fukui function, based on periodic calculations, to explain the different chemical reactivity found for oxygen sites in V2O5 systems. Qualitative and quantitative parameters are derived for such analysis. It is found that the so-called active site is not unique, reconciling the hypotheses proposed in the literature. Coverage and support effects strongly modify the reactive regions. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：59 / 63

页数：5

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