Relative stability of low-index V2O5 surfaces: a density functional investigation
- Author(s)
- Jakub Goclon, Robert Grybos, Malgorzata Witko, Juergen Hafner
- Abstract
Ab initio density functional calculations of the structural and electronic properties of V2O5 bulk and its low-index surfaces are presented. For the bulk oxide and the (010) surface (the natural cleavage plane) a good agreement with experiment and with earlier ab initio calculations is found. For the first time, the investigations are extended to other low-index surfaces: (001) and (100). On both surfaces, termination conserving a bulk-like stoichiometry is preferred, but—in contrast to the (010) surface—a strong structural relaxation takes place. Relaxation reduces the surface energy from 1.16 to 0.48 J m−2 for the (001) and from 0.61 to 0.55 J m−2 for the (100) surface. Although the relaxed surface energies are still one order of magnitude higher than calculated for the (010) surface (0.047 J m−2), the Wulff construction demonstrates that (001) and (100) surfaces contribute about 15% of the total surface area of a V2O5 crystallite, indicating a non-negligible role in the catalytic activity of V2O5.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Polish Academy of Sciences (PAS)
- Journal
- Journal of Physics: Condensed Matter
- Volume
- 21
- No. of pages
- 8
- ISSN
- 0953-8984
- DOI
- https://doi.org/10.1088/0953-8984/21/9/095008
- Publication date
- 2009
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/6cbcda9c-eba2-4989-99f2-185a7704c1c5