Density functional theory study of rutile VO2 surfaces

Mellan, T.A. and Grau-Crespo, R. ORCID: https://orcid.org/0000-0001-8845-1719 (2012) Density functional theory study of rutile VO2 surfaces. The Journal of Chemical Physics, 137 (15). 154706. ISSN 0021-9606 doi: 10.1063/1.4758319

Abstract/Summary

We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface orientation is the (110). The equilibrium morphology of a VO2(R) particle has an acicular shape, laterally confined by (110) planes and topped by (011) planes. The redox properties of the (110) surface are investigated by calculating the relative surface free energies of the non-stoichiometric compositions as a function of oxygen chemical potential. It is found that the VO2(110) surface is oxidized with respect to the stoichiometric composition, not only at ambient conditions but also at the more reducing conditions under which bulk VO2 is stable in comparison with bulk V2O5. The adsorbed oxygen forms surface vanadyl species much more favorably than surface peroxo species.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/36084
Identification Number/DOI	10.1063/1.4758319
Refereed	Yes
Divisions	No Reading authors. Back catalogue items Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
Publisher	American Institute of Physics
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