A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect of supported Au nanoparticles

A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect... We present PBE + U calculations of gold metal nanoparticles supported on the α-Fe2O3(0001) surface. We find that the periphery atoms of Au10 particles become oxidized through the dissociation of O2 at the metal–oxide interface. The presence of a metal particle is also shown to substantially lower the defect formation energy for surface oxygen vacancies in the oxide support, particularly when the nanoparticle is in this semi-oxidized state. The defect formation energy is found to be dependent on the distance of the vacancy from the metal particle so that the lowest defect formation energies are calculated for oxygen vacancies created at the under the gold nanoparticle. For Au10/α-Fe2O3(0001) creating the vacancy under the cluster requires a defect formation energy of 2.13 eV [relative to ½O2(g)] and this is lowered to 0.86 eV when the perimeter of the particle is oxidized. These values are significantly lower than that for the bare α-Fe2O3(0001) surface of 3.04 eV. Oxidation of the periphery of the Au cluster to form an Au10O6 particle leads to even lower vacancy formation energies for the surface oxides and much lower than the energy required to abstract an O ion from the base of the cluster. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

A density functional study of oxygen vacancy formation on α-Fe2O3(0001) surface and the effect of supported Au nanoparticles

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Publisher
Springer Netherlands
Copyright
Copyright © 2015 by Springer Science+Business Media Dordrecht
Subject
Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
ISSN
0922-6168
eISSN
1568-5675
D.O.I.
10.1007/s11164-015-1984-7
Publisher site
See Article on Publisher Site

Abstract

We present PBE + U calculations of gold metal nanoparticles supported on the α-Fe2O3(0001) surface. We find that the periphery atoms of Au10 particles become oxidized through the dissociation of O2 at the metal–oxide interface. The presence of a metal particle is also shown to substantially lower the defect formation energy for surface oxygen vacancies in the oxide support, particularly when the nanoparticle is in this semi-oxidized state. The defect formation energy is found to be dependent on the distance of the vacancy from the metal particle so that the lowest defect formation energies are calculated for oxygen vacancies created at the under the gold nanoparticle. For Au10/α-Fe2O3(0001) creating the vacancy under the cluster requires a defect formation energy of 2.13 eV [relative to ½O2(g)] and this is lowered to 0.86 eV when the perimeter of the particle is oxidized. These values are significantly lower than that for the bare α-Fe2O3(0001) surface of 3.04 eV. Oxidation of the periphery of the Au cluster to form an Au10O6 particle leads to even lower vacancy formation energies for the surface oxides and much lower than the energy required to abstract an O ion from the base of the cluster.

Journal

Research on Chemical IntermediatesSpringer Journals

Published: Mar 17, 2015

References

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