First-principles study of the polar (111) surface of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">Fe</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Zhu, Lin; Yao, K.L.; Liu, Z. L.

doi:10.1103/physrevb.74.035409

Cited by 102 publications

(54 citation statements)

References 31 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Fe 3 O 4 (111) was chosen for this investigation because Fe 3 O 4 (111) is one predominant natural growth face and its catalyst activity is higher than that of other surfaces. [21] In addition, Fe tet1 -and Fe oct2 -terminated surfaces have been considered as the most stable terminations, [22,23] which were used as the model to investigate the carbon adhering on Fe 3 O 4 (111) surface. As shown in Figures 2 (2) and (3), the bottom two layers were fixed for the Fe oct2 -terminated surface, whereas the bottom three layers were fixed for the Fe tet1 -terminated.…”

Section: Methods and Modelsmentioning

confidence: 99%

Density Functional Theory Study on the Carbon-Adhering Reaction on Fe3O4(111) Surface

Zhong

Zou

et al. 2015

Metall Mater Trans B

View full text Add to dashboard Cite

The density functional theory (DFT) has been employed to investigate the carbon-adhering reaction on Fe 3 O 4 (111) surface, which consists of two steps: (1) the adsorption of CO onto the Fe 3 O 4 (111) surface and (2) the second CO seizes an O atom from CO, which adsorbed on the surface, to form a CO 2 molecule and the C atom left behind adheres onto the Fe 3 O 4 (111) surface. At step 1, there are five stable configurations of CO adsorbed onto Fe oct2 -terminated Fe 3 O 4 (111) surface and four stable formations of CO adsorbed onto the Fe tet1 -terminated Fe 3 O 4 (111) surface. The top configurations of these two surfaces are most stable. Moreover, a density of the state (DOS) analysis is used to investigate the bonding mechanism of CO adsorbed onto these two surfaces. The results reveal the new C-O bonds generation on two surfaces, which is important and necessary for the formation of a CO 2 molecule. Besides, the transition states (TS) are searched to analyze the energy barrier in the process of CO 2 desorption from two surfaces. The result indicates that the oxidation reaction of adsorbed CO molecule and surface O atom is feasible. For step 2, the result shows that the carbon-adhering reaction occurs only on the top site of Fe oct2 atom and the magnetite plays a catalytic role in the carbonadhering reaction process.

show abstract

Section: Methods and Modelsmentioning

confidence: 99%

Density Functional Theory Study on the Carbon-Adhering Reaction on Fe3O4(111) Surface

Zhong

Zou

et al. 2015

Metall Mater Trans B

View full text Add to dashboard Cite

show abstract

“…It has also been shown that FeO x (1 1 1)-like reduced surface patches and regular surface regions can coexist on natural single crystals [12]. DFT calculations [13] predict that the surface structures discussed above are stable within a broad oxygen chemical potential http://dx.doi.org/10.1016/j.cattod.2014.07.025 0920-5861/© 2014 Elsevier B.V. All rights reserved. regime and within several other possible terminations, unreconstructed Fe oct Fe tet O surface has been found to be the most stable one.…”

Section: Introductionmentioning

confidence: 95%

Determination of the surface electronic structure of Fe3O4(1 1 1) by soft X-ray spectroscopy

2015

View full text Add to dashboard Cite

Please cite this article in press as: S. Kaya, et al., Determination of the surface electronic structure of Fe 3 O 4 (1 1 1) by soft X-ray spectroscopy, Catal. Today (2014), http://dx.The determination of surface terminations in transition metal oxides is not trivial because many structural configurations could be possible. They exhibit various terminations depending on the oxidation states of metal cations exposed to the surface. Fe 3 O 4 is one example in which octahedrally and tetrahedrally coordinated Fe 2+ and Fe 3+ cations coexists with oxygen anions. For the identification of the surface termination of Fe 3 O 4 (1 1 1) grown on Pt(1 1 1) we have employed surface sensitive synchrotron based X-ray photoelectron and absorption spectroscopy. It has been shown that the topmost surface is octahedrally coordinated Fe 3+ rich.

show abstract

“…It is possible that within MYR-1 magnetosome some acidic MMAPs could recognize and bind with the magnetite f111g surface by electrostatic forces between the iron surface atoms and the O-atoms of the carboxyl-and carboxylategroups of the molecules [45]. Considering the atomic structure of magnetite surface, there are two possible types of iron arrangement for the terminal f111g surface: the type I arrangement has three out of four octahedral sites occupied (Fe oct layer), and the type II arrangement has one-quarter of the octahedral interstices and one-quarter of the tetrahedral sites filled (Fe octþtet layer) [46]. In this study, direct atomic-resolution HAADF-STEM imaging has shown that the basal f111g face of MYR-1 magnetite starts from a terminal surface of tetrahedraloctahedral-mixed Fe ions, i.e.…”

Section: Crystal Growth and Molecular Mechanismsmentioning

confidence: 99%

Crystal growth of bullet-shaped magnetite in magnetotactic bacteria of theNitrospiraephylum

Menguy

Gatel

et al. 2015

J. R. Soc. Interface.

View full text Add to dashboard Cite

Magnetotactic bacteria (MTB) are known to produce single-domain magnetite or greigite crystals within intracellular membrane organelles and to navigate along the Earth's magnetic field lines. MTB have been suggested as being one of the most ancient biomineralizing metabolisms on the Earth and they represent a fundamental model of intracellular biomineralization. Moreover, the determination of their specific crystallographic signature (e.g. structure and morphology) is essential for palaeoenvironmental and ancient-life studies. Yet, the mechanisms of MTB biomineralization remain poorly understood, although this process has been extensively studied in several cultured MTB strains in the Proteobacteria phylum. Here, we show a comprehensive transmission electron microscopy (TEM) study of magnetic and structural properties down to atomic scales on bullet-shaped magnetites produced by the uncultured strain MYR-1 belonging to the Nitrospirae phylum, a deeply branching phylogenetic MTB group. We observed a multiple-step crystal growth of MYR-1 magnetite: initial isotropic growth forming cubo-octahedral particles (less than approx. 40 nm), subsequent anisotropic growth and a systematic final elongation along [001] direction. During the crystal growth, one major f111g face is well developed and preserved at the larger basal end of the crystal. The basal f111g face appears to be terminated by a tetrahedral-octahedral-mixed iron surface, suggesting dimensional advantages for binding protein(s), which may template the crystallization of magnetite. This study offers new insights for understanding magnetite biomineralization within the Nitrospirae phylum.

show abstract

First-principles study of the polar (111) surface ofFe3O4

Cited by 102 publications

References 31 publications

Density Functional Theory Study on the Carbon-Adhering Reaction on Fe3O4(111) Surface

Density Functional Theory Study on the Carbon-Adhering Reaction on Fe3O4(111) Surface

Determination of the surface electronic structure of Fe3O4(1 1 1) by soft X-ray spectroscopy

Crystal growth of bullet-shaped magnetite in magnetotactic bacteria of theNitrospiraephylum

Contact Info

Product

Resources

About