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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU148509" target="_blank" >RIV/00216305:26620/23:PU148509 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.jpclett.3c00281</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.3c00281" target="_blank" >10.1021/acs.jpclett.3c00281</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

J PHYS CHEM LETT

ISSN

1948-7185

e-ISSN

—

Svazek periodika

14

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

3258-3265

Kód UT WoS článku

000962427800001

EID výsledku v databázi Scopus

2-s2.0-85151352250