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Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts

Paper ID Volume ID Publish Year Pages File Format Full-Text
55664 47061 2011 9 PDF Available
Title
Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts
Abstract

The concept of bond ionicity, obtained via a valence bond analysis, is invoked in the interpretation of the catalytic activity of supported vanadium oxides, in analogy with previous work conducted within the framework of conceptual DFT. For a set of model clusters representing the vanadium oxide supported on SiO2, Al2O3, TiO2, ZrO2, the ionic character of the vanadium-oxygen bond, involved in the dissociative adsorption of methanol on the catalyst, was quantified. Detailed scrutiny shows that this ionicity increases from the Al through the Zr support, in agreement with the increasing catalytic activity through this series; the case of the Si supported oxide is found to be an exception however, giving rise to the most ionic V–O bond of the different compounds studied. This finding is confirmed by calculations on smaller clusters focusing on detail in the π back bonding.

Graphical abstractFigure optionsDownload full-size imageDownload high-quality image (98 K)Download as PowerPoint slideHighlights► Chemical concepts are valuable tools to interpret structural and reactivity data. ► Valence bond theory, among others, provides a direct measure of the concept of ionicity of a bond. ► The ionicity of the V–O–Support bond was proposed recently to explain the support effect in the catalytic activity of supported vanadium oxides. ► Bond ionicity from valence bond theory to a large extent supports previously made observations of this quantity.

Keywords
Valence bond theory; Chemical concepts; Bond ionicity; Support effect
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Conceptual chemistry approach towards the support effect in supported vanadium oxides: Valence bond calculations on the ionicity of vanadium catalysts
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Publisher
Database: Elsevier - ScienceDirect
Journal: Catalysis Today - Volume 177, Issue 1, 22 November 2011, Pages 3–11
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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Full-text PDF Download
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