Publication result detail

Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)

KRAUSHOFER, F.; MEIER, M.; JAKUB, Z.; HUTNER, J.; BALAJKA, J.; HULVA, J.; SCHMID, M.; FRANCHINI, C.; DIEBOLD, U.; PARKINSON, G.

Original Title

Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)

English Title

Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)

Type

WoS Article

Original Abstract

The (111) facet of magnetite (Fe3O4) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT) computations, we demonstrate three reconstructions that are more favorable than the accepted Feoct2 termination under reducing conditions. All three structures change the coordination of iron in the kagome Feoct1 layer to be tetrahedral. With atomically resolved microscopy techniques, we show that the termination that coexists with the Fetet1 termination consists of tetrahedral iron capped by 3-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.

English abstract

The (111) facet of magnetite (Fe3O4) has been studied extensively by experimental and theoretical methods, but controversy remains regarding the structure of its low-energy surface terminations. Using density functional theory (DFT) computations, we demonstrate three reconstructions that are more favorable than the accepted Feoct2 termination under reducing conditions. All three structures change the coordination of iron in the kagome Feoct1 layer to be tetrahedral. With atomically resolved microscopy techniques, we show that the termination that coexists with the Fetet1 termination consists of tetrahedral iron capped by 3-fold coordinated oxygen atoms. This structure explains the inert nature of the reduced patches.

Keywords

SURFACE-STRUCTURE; FILMS; OXIDE; ADSORPTION; STABILITY

Key words in English

SURFACE-STRUCTURE; FILMS; OXIDE; ADSORPTION; STABILITY

Authors

KRAUSHOFER, F.; MEIER, M.; JAKUB, Z.; HUTNER, J.; BALAJKA, J.; HULVA, J.; SCHMID, M.; FRANCHINI, C.; DIEBOLD, U.; PARKINSON, G.

RIV year

2024

Released

06.04.2023

Publisher

American Chemical Society

Location

WASHINGTON

ISBN

1948-7185

Periodical

Journal of Physical Chemistry Letters

Volume

14

Number

13

State

United States of America

Pages from

3258

Pages to

3265

Pages count

8

URL

Full text in the Digital Library

BibTex

@article{BUT184009,
  author="Florian {Kraushofer} and Matthias {Meier} and Zdeněk {Jakub} and Johanna {Hutner} and Jan {Balajka} and Jan {Hulva} and Michael {Schmid} and Cesare {Franchini} and Ulrike {Diebold} and Gareth S. {Parkinson}",
  title="Oxygen-Terminated (1x1) Reconstruction of Reduced Magnetite Fe3O4(111)",
  journal="Journal of Physical Chemistry Letters",
  year="2023",
  volume="14",
  number="13",
  pages="3258--3265",
  doi="10.1021/acs.jpclett.3c00281",
  issn="1948-7185",
  url="https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281"
}

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