A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3)

A. S.M. Jonayat, Alan Kramer, Luca Bignardi, Paolo Lacovig, Silvano Lizzit, Adri Van Duin, Matthias Batzill, Michael John Janik

Research output: Contribution to journalArticle

2 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)7073-7081
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number10
DOIs
StatePublished - Jan 1 2018

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Aluminum Oxide
mixed oxides
Oxides
metal oxides
aluminum oxides
Metals
Substitution reactions
substitutes
surface stability
Surface segregation
transition points
Chemical potential
chemical properties
metal surfaces
Chemical properties
Transition metals
Density functional theory
low pressure
Ion exchange
transition metals

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Jonayat, A. S.M. ; Kramer, Alan ; Bignardi, Luca ; Lacovig, Paolo ; Lizzit, Silvano ; Van Duin, Adri ; Batzill, Matthias ; Janik, Michael John. / A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3). In: Physical Chemistry Chemical Physics. 2018 ; Vol. 20, No. 10. pp. 7073-7081.
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A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3). / Jonayat, A. S.M.; Kramer, Alan; Bignardi, Luca; Lacovig, Paolo; Lizzit, Silvano; Van Duin, Adri; Batzill, Matthias; Janik, Michael John.

In: Physical Chemistry Chemical Physics, Vol. 20, No. 10, 01.01.2018, p. 7073-7081.

Research output: Contribution to journalArticle

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T1 - A first-principles study of stability of surface confined mixed metal oxides with corundum structure (Fe2O3, Cr2O3, V2O3)

AU - Jonayat, A. S.M.

AU - Kramer, Alan

AU - Bignardi, Luca

AU - Lacovig, Paolo

AU - Lizzit, Silvano

AU - Van Duin, Adri

AU - Batzill, Matthias

AU - Janik, Michael John

PY - 2018/1/1

Y1 - 2018/1/1

N2 - 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.

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