Adsorption of Water on the Fe<sub>3</sub>O<sub>4</sub>(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory

Li, Xiaoke; Paier, Joachim

doi:10.1021/acs.jpcc.5b10560

Cited by 70 publications

(71 citation statements)

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“…The adsorption of water on the Ca(I) site is the weakest, with an adsorption energy of 0.59 eV, while adsorption on the Ca(IV) site is the strongest, with an adsorption energy of 0.94 eV. These high adsorption energies indicate that chemical adsorption occurs between the water molecule and the β‐C 2 S (100) surface …”

Section: Resultsmentioning

confidence: 99%

“…These high adsorption energies indicate that chemical adsorption occurs between the water molecule and the b-C 2 S (100) surface. 25 When adsorbing on a surface calcium atom, the water molecule tilts toward the adjacent surface oxygen of the slab, forming a hydrogen bond between a hydrogen of water and a surface oxygen in the slab. The bond length of O s -H is between 1.45 and 1.64 A, indicating the formation of a hydrogen bond.…”

Section: Molecular Adsorptionmentioning

confidence: 99%

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Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Zhang

et al. 2017

J Am Ceram Soc

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The adsorption of water on a C2S surface initiates belite to hydrate. In the present work, the adsorption behavior of single water molecule on a β‐C2S (100) surface is explored using density functional theory (DFT) due to the lack of alternative approaches for direct observation. Four possible calcium atom sites on the β‐C2S (100) surface slab are considered in our calculations. The results show that water can adsorb on the 2 five‐coordinated calcium sites only via molecular adsorption with adsorption energies of 0.59 and 0.85 eV, respectively, but can dissociate on the other 2 six‐coordinated calcium sites with higher adsorption energies of 0.96 and 0.99 eV, respectively. The energy barriers to the dissociative adsorption of water at the Ca(III) site(0.10 eV) is much lower than that at the Ca(IV) site, indicating that water prefers to adsorb and dissociate on Ca(III) sites. The dissociative adsorption of water causes more obvious surface calcium shifts and Si–O bond length increases than molecular adsorption. The dissociative adsorption of a water molecule changes the electron distribution, and the overlap between Ca 2p and O 2s orbitals leads to new Ca–O bond formations.

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Section: Resultsmentioning

confidence: 99%

Section: Molecular Adsorptionmentioning

confidence: 99%

Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Zhang

et al. 2017

J Am Ceram Soc

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“…Auch die theoretische Beschreibung von Adsorptionsphänomenen an Eisenoxidoberflächen erfordert besondere Sorgfalt, was die korrekte Beschreibung der elektronischen und magnetischen Eigenschaften betrifft (siehe Lit. , zit. Lit.…”

Section: Figureunclassified

Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe₃O₄(111)‐Oberfläche

et al. 2018

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Die ersten Elementarschritte in der Adsorption von Wasser auf der Magnetit(111)-Oberfläche und die atomare Struktur der Wasser/Metalloxid-Grenzflächew erden kontrovers diskutiert. Hier werden experimentelle Befunde präsentiert, die durchI nfrarot-Reflexions-Absorptions-Spektroskopie und temperaturprogrammierteD esorption erhalten wurden.U nterstützende DFT-Rechnungen zeigen, dass Wassermoleküle an Fe tet -und O-Atomen dissoziativ unter Bildung zweier Hydroxo-Spezies adsorbieren. Diese wirken als Anker fürw eitere Wassermoleküle,w obei Dimere entstehen. Diese ordnen sich zu einer definierten (2 2)-Überstruktur an. Die Entstehung dieser geordneten Wasserschichterfolgt durch eine kooperative Wechselwirkung zwischen den Dimeren und wird durch den Aufbau eines 2D-Netzwerks über H-Brücken angetrieben.

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“…A second possible explanation for these peaks could be due to the adsorption of water on Fe 3 O 4 surface. However, this class of material has been investigated both experimentally and computationally on several occasions [61][62][63]. Iron oxide magnetite nanoparticles tend to be oxidized in air to generate maghemite (γ-Fe 2 O 3 ) and/or hematite (α-Fe 2 O 3 ) depending on the incubation temperature.…”

Section: Fementioning

confidence: 99%

Importance of the Inter-Electrode Distance for the Electrochemical Synthesis of Magnetite Nanoparticles: Synthesis, Characterization, Computational Modelling, and Cytotoxicity

Taimoory

Trant

Rahdar

et al. 2017

e-J. Surf. Sci. Nanotech.

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Magnetite (Fe3O4) nanoparticles, are promising inorganic nanomaterials for future biomedical applications due to their low toxicity and unique magnetic properties. However, the synthesis of these particles can often be expensive, energy intensive, and non-scalable, requiring the addition of surfactants to stabilize the material to control the particle size and avoid agglomeration. We wish to report a simple, green, surfactant-free electrochemical synthesis of these materials using a closed aqueous system at ambient temperature. Particle diameter, between 19 and 33 nm, was controlled by simply modifying the distance between the electrodes. These magnetite nanoparticles were then fully characterized using both spectroscopy and microscopy. Vibrational magnetometry indicates that as the size of the particle decreases, the magnetic hysteretic gap decreases, although for samples below 25 nm no inter-sample difference was observed. To support this experimental data, we carried out a Density Functional Theory (DFT) analysis of magnetite containing more than three iron atoms in the cluster, an essential proposition as magnetite contains three distinct iron species. These calculations were used to support the experimental observations, and closely reproduced both the experimental IR spectrum, and the XRD pattern. In vitro cytotoxicity assays showed dose responsive behavior for the nanoparticles, and demonstrated that they are non-toxic at clinically relevant concentrations; below 200 µg/mL we observed no toxicity in a 48-hour standard assay. This work represents the first DFT based simulation of this detailed magnetite cluster, and demonstrates that this sustainable synthetic method is capable of producing nanomaterials with a physical and biological profile that might make them suitable for biomedical applications.

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Adsorption of Water on the Fe₃O₄(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory

Cited by 70 publications

References 77 publications

Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe₃O₄(111)‐Oberfläche

Importance of the Inter-Electrode Distance for the Electrochemical Synthesis of Magnetite Nanoparticles: Synthesis, Characterization, Computational Modelling, and Cytotoxicity

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Adsorption of Water on the Fe3O4(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory

Cited by 70 publications

References 77 publications

Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Molecular and dissociative adsorption of a single water molecule on a β‐dicalcium silicate (100) surface explored by a DFT approach

Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe3O4(111)‐Oberfläche

Importance of the Inter-Electrode Distance for the Electrochemical Synthesis of Magnetite Nanoparticles: Synthesis, Characterization, Computational Modelling, and Cytotoxicity

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Adsorption of Water on the Fe₃O₄(111) Surface: Structures, Stabilities, and Vibrational Properties Studied by Density Functional Theory

Kooperative Bildung einer langreichweitig geordneten Wasserschicht auf der Fe₃O₄(111)‐Oberfläche