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• W3103217380 abstract "We present the results of a density functional theory 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." @default.
• W3103217380 created "2020-11-23" @default.
• W3103217380 creator A5026055533 @default.
• W3103217380 creator A5085657900 @default.
• W3103217380 date "2012-10-19" @default.
• W3103217380 modified "2023-10-10" @default.
• W3103217380 title "Density functional theory study of rutile VO2 surfaces" @default.
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• W3103217380 doi "https://doi.org/10.1063/1.4758319" @default.
• W3103217380 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23083183" @default.
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