Topics in Catalysis

, Volume 59, Issue 8–9, pp 809–816 | Cite as

Structure and Oxidizing Power of Single Layer α-V2O5

Original Paper

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.

Keywords

Vanadia Two-dimensional oxide Edge structure Oxygen vacancy formation DFT + U 

Supplementary material

11244_2016_553_MOESM1_ESM.pdf (3.6 mb)
Supplementary material 1 (PDF 3734 kb)

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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  1. 1.Department of Chemistry and BiochemistryUniversity of CaliforniaSanta BarbaraUSA

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