Publication 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)

Type

journal article in Web of Science

Language

English

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.

Keywords

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.

Released

6. 4. 2023

Publisher

American Chemical Society

Location

WASHINGTON

ISBN

1948-7185

Periodical

J PHYS CHEM LETT

Year of study

14

Number

13

State

United States of America

Pages from

3258

Pages to

3265

Pages count

8

URL

https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281

Full text in the Digital Library

http://hdl.handle.net/11012/213681

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="J PHYS CHEM LETT",
  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"
}