A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2 O3 , Cr2 O3 , V2 O3 )

Physical Chemistry Chemical Physics : PCCP
A S M JonayatMichael J Janik

Abstract

Surface-confined mixed metal oxides can have different chemical properties compared to their host metal oxide support. For this reason, mixed transition metal oxides can offer tunable redox properties. Herein, we use density functional theory to predict the stability of the (0001) surface termination for mixed metal oxides consisting of Fe2O3, Cr2O3 and V2O3. We show that the pure oxide surface stability can predict the surface segregation preference of the surface-confined mixed metal oxides. We focus on substitution of Fe in the V2O3(0001) surface, for which we observe that Fe substitution increases the reducibility of the resulting mixed metal oxide surface. Our results suggest Fe is only stable on the surface under very high temperature and/or low-pressure conditions. Using thermodynamic relationships, we predict the transition points for these surface-confined mixed metal oxides at which exchange between surface/subsurface and subsurface/surface metal atoms occur due to changes in the oxygen chemical potential.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Jul 15, 1991·Physical Review. B, Condensed Matter·V I AnisimovO K Andersen
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
May 21, 2005·Physical Review Letters·C LemireH-J Freund
Jul 21, 2006·The Journal of Physical Chemistry. B·Stefano FabrisStefano Baroni
Jul 30, 2011·Physical Review Letters·A J WindowD P Woodruff
Nov 25, 2011·The Journal of Chemical Physics·Heather J Kulik, Nicola Marzari
Jan 29, 2013·Chemical Reviews·Eric W McFarland, Horia Metiu
Feb 16, 2013·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Jonas BaltrusaitisRoberto Orlando
May 24, 2013·The Journal of Chemical Physics·Manh-Thuong NguyenRalph Gebauer
Jun 13, 2015·Physical Review Letters·Felix E FeitenHans-Joachim Freund

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Citations

Sep 1, 2018·Langmuir : the ACS Journal of Surfaces and Colloids·A S M JonayatMichael Janik
Oct 2, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C Noguera, J Goniakowski

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vienna ab initio simulation package ( VASP )

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