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Topics in Catalysis
Erschienen in: Topics in Catalysis 8-9/2016

25.03.2016 | Original Paper

Structure and Oxidizing Power of Single Layer α-V2O5

verfasst von: Henrik H. Kristoffersen, Horia Metiu

Erschienen in: Topics in Catalysis | Ausgabe 8-9/2016

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Abstract

Vanadium pentoxide is a layered compound in which V2O5 monolayers are held together by van der Waals forces. It is therefore possible, in principle, to exfoliate the material and form two-dimensional monolayers. Density functional theory is used to calculate the structure and the energy of vacancy formation for hypothetical, two-dimensional V2O5 systems and compare them to the same properties of V2O5 slabs. We study a two-dimensional sheet (infinite in two directions) and two ribbons (infinite in one direction) whose edges are perpendicular to the [100] or [001] directions. These edges undergo a substantial reconstruction. When an oxygen vacancy is formed, the formal charge of two vanadium atoms is reduced from 5+ to 4+. The energy of oxygen vacancy formation is higher for the two-dimensional structures than for the corresponding slabs (i.e. it is more difficult to remove oxygen from the edge of a ribbon perpendicular to [001] than from the (001) surface of a slab). Therefore, the two-dimensional structures are less aggressive oxidants than vanadium pentoxide powders.
Vorheriger Artikel Engineering Aspects of Hydrocarbon Steam Reforming Catalysts
Nächster Artikel Raw Material Change in the Chemical Industry

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Metadaten
Titel
Structure and Oxidizing Power of Single Layer α-V2O5
verfasst von
Henrik H. Kristoffersen
Horia Metiu
Publikationsdatum
25.03.2016
Verlag
Springer US
Erschienen in
Topics in Catalysis / Ausgabe 8-9/2016
Print ISSN: 1022-5528
Elektronische ISSN: 1572-9028
DOI
https://doi.org/10.1007/s11244-016-0553-7

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