Surface simulation studies of the hydration of white rust Fe(OH)2, goethite α-FeO(OH) and hematite α-Fe2O3

Leeuw, Nora H. de; Cooper, Timothy G.

doi:10.1016/j.gca.2007.01.002

Cited by 107 publications

(120 citation statements)

References 112 publications

(114 reference statements)

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“…The surface energy of the single-iron terminated {0001} is calculated to be 1.66 J m −2 similar to the results of de Leeuw et at. [63], Mackrodt et al [153], and Reeves and Mann [154]. In Table 1, we summarize the optimized interlayer spacings compared with previous theoretically predicted values and experimentally observed interlayer spacings (Thevuthasan et al) using X-ray photoelectron diffraction [151].…”

Section: The Structure Of α-Fe 2 O 3 Surfacesmentioning

confidence: 86%

“…Hematite is isostructural with corundum (α-Al 2 O 3 ) and cromia (α-Cr 2 O 3 ), which have been studied extensively, both by means of atomistic simulation techniques and experimentally [53][54][55][56][57]63,[124][125][126]. The hematite structure contains iron and oxygen atoms arranged in a trigonal-hexagonal scalenohedral (class) structure with space group R-3c and lattice parameters a = b = 5.0356 Å, c = 13.7489 Å, with six formula units per unit cell [1].…”

Section: Bulk α-Fe 2 O 3 Structurementioning

confidence: 99%

“…Theoretical calculations have, however, proven to be an indispensable complementary tool to experiments in elucidating our understanding of the surface structures of metal oxides and they have been used extensively to study the structure of the clean and hydrated hematite surfaces in the literature [63][64][65][66][67][68][69][70][71][72].…”

Section: The Structure Of α-Fe 2 O 3 Surfacesmentioning

confidence: 99%

“…The magnetic and electronic structure of α-Fe 2 O 3 has been studied via the Density Functional Theory methods [53][54][55][56][57], whereas similar calculations of point defects (e.g., interstitials, vacancies and substitutional dopants) in hematite have shown these to have profound effects on the electronic properties [57][58][59][60]. Trainor et al [61] and Wang et al [62] have computed various possible structures of the hematite (0001) surface using spin-density functional theory, whereas, de Leeuw and Cooper have employed classical interatomic potential calculations to simulate the hydrated surface structures of white rust [Fe(OH) 2 ], goethite (FeOOH) and hematite (α-Fe 2 O 3 ) [63]. The structure of the {0001} and {011  2} surfaces of hematite and their interaction with water have also been reported by other theoretical groups [64][65][66][67][68][69][70][71][72].…”

Section: Introductionmentioning

confidence: 99%

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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

2014

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Abstract:The reactivity of mineral surfaces in the fundamental processes of adsorption, dissolution or growth, and electron transfer is directly tied to their atomic structure. However, unraveling the relationship between the atomic surface structure and other physical and chemical properties of complex metal oxides is challenging due to the mixed ionic and covalent bonding that can occur in these minerals. Nonetheless, with the rapid increase in computer processing speed and memory, computer simulations using different theoretical techniques can now probe the nature of matter at both the atomic and sub-atomic levels and are rapidly becoming an effective and quantitatively accurate method for successfully predicting structures, properties and processes occurring at mineral surfaces. In this study, we have used Density Functional Theory calculations to study the adsorption of benzene on hematite (α-Fe 2 O 3 ) surfaces. The strong electron correlation effects of the Fe 3d-electrons in α-Fe 2 O 3 were described by a Hubbard-type on-site Coulomb repulsion (the DFT+U approach), which was found to provide an accurate description of the electronic and magnetic properties of hematite. For the adsorption of benzene on the hematite surfaces, we show that the adsorption geometries parallel to the surface are energetically more stable than the vertical ones. The benzene molecule interacts with the hematite surfaces through π-bonding in the parallel adsorption geometries and through weak hydrogen bonds in the vertical geometries. Van der Waals interactions are found to play a significant role in stabilizing the absorbed benzene molecule. Analyses of the electronic structures reveal that upon benzene adsorption, the conduction band edge of the surface atoms is shifted towards the valence bands, thereby considerably reducing the band gap and the magnetic moments of the surface Fe atoms. OPEN ACCESSMinerals 2014, 4 90

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Section: The Structure Of α-Fe 2 O 3 Surfacesmentioning

confidence: 86%

Section: Bulk α-Fe 2 O 3 Structurementioning

confidence: 99%

Section: The Structure Of α-Fe 2 O 3 Surfacesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

2014

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“…The nanowires or nanobelts preferentially grow along the direction that minimizes their surface energy. Although the surface energy of the [110] orientation is not the highest (de Leeuw & Cooper, 2007), the -Fe 2 O 3 nanoscale crystals preferred to grow along the [110] direction (Cvelbar et al, 2008;Kim et al, 2006;Takagi, 1957). In the crystal structure of -Fe 2 O 3 , the O atoms are close-packed in the (110) planes, the O-rich and Fe-deficient character on the (110) planes is considered to be the driving force for the preferential growth along the [110] direction (Srivastava et al, 2007;Wen et al, 2005).…”

Section: α-Fe 2 Omentioning

confidence: 99%

Growth of Nanowire and Nanobelt Based Oxides by Thermal Oxidation with Gallium

Yang¹,

Yasuda²,

Kukino³

et al. 2010

Nanowires Science and Technology

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Biomineralization: From Material Tactics to Biological Strategy

et al. 2017

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Biomineralization is an important tactic by which biological organisms produce hierarchically structured minerals with marvellous functions. Biomineralization studies typically focus on the mediation function of organic matrices on inorganic minerals, which helps scientists to design and synthesize bioinspired functional materials. However, the presence of inorganic minerals may also alter the native behaviours of organic matrices and even biological organisms. This progress report discusses the latest achievements relating to biomineralization mechanisms, the manufacturing of biomimetic materials and relevant applications in biological and biomedical fields. In particular, biomineralized vaccines and algae with improved thermostability and photosynthesis, respectively, demonstrate that biomineralization is a strategy for organism evolution via the rational design of organism-material complexes. The successful modification of biological systems using materials is based on the regulatory effect of inorganic materials on organic organisms, which is another aspect of biomineralization control. Unlike previous studies, this study integrates materials and biological science to achieve a more comprehensive view of the mechanisms and applications of biomineralization.

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Surface simulation studies of the hydration of white rust Fe(OH)2, goethite α-FeO(OH) and hematite α-Fe2O3

Cited by 107 publications

References 112 publications

A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces

Growth of Nanowire and Nanobelt Based Oxides by Thermal Oxidation with Gallium

Biomineralization: From Material Tactics to Biological Strategy

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