Přístupnostní navigace
E-application
Search Search Close
Publication result detail
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
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
Keywords
SURFACE-STRUCTURE; FILMS; OXIDE; ADSORPTION; STABILITY
Key words in English
Authors
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
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="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" }
Documents
acs.jpclett.3c00281