Water structure at hematite–water interfaces

Kerisit, Sebastien N.

doi:10.1016/j.gca.2011.01.026

Cited by 98 publications

(118 citation statements)

References 93 publications

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“…S1. After geometry optimization, we obtained a surface relaxed structure that was similar to the structure found in a previous study (Kerisit, 2011;Mason et al, 2009). The next consideration is the models of the PFSA and hydrated hematite (0 0 0 1) surface in environment for MD simulation.…”

Section: Computational Modelsmentioning

confidence: 92%

“…Therefore, it is reasonable to assume that any "realistic" model should include water molecules. The water molecules will present a regular arrangement at the hematite/water interface, and the atomic-level structure of water at surface is an important factor for controlling the interfacial reactions (Kerisit, 2011). The degree of ordering decreases with increasing distance from the surfaces and the ordered water extends at least 1 nm into the bulk fluid on the (0 0 0 1) hematite surface (Catalano, 2011).…”

Section: Computational Modelsmentioning

confidence: 99%

“…We then constructed a hydroxylated surface in the structure similar to the (HO) 3 eFeeH 3 O 3 eR structure (Trainor et al, 2004) and relaxed it using the DFT method. In the construction of a system containing water molecules and hematite surface for performing MD simulations, it is clear that water is likely ordered to some extent above the surfaces of hematite (Kerisit, 2011). Therefore, we left sufficient space to avoid the influence of two interfaces in the periodic structure.…”

Section: Introductionmentioning

confidence: 99%

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In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface

et al. 2017

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a b s t r a c tShort chain perfluorinated sulfonic acids (PFSAs) that were introduced as alternatives for perfluorooctane sulfonic acid (PFOS) have been widely produced and used. However, few studies have investigated the environmental process of short chain PFSAs, and the related adsorption mechanisms still need to be uncovered. The water-oxide interface is one of the major environmental interfaces that plays an important role in affecting the adsorption behaviour and transport potential of the environmental pollutant. In this study, we performed molecular dynamics simulations and quantum chemistry calculations to investigate the adsorption mechanisms of five PFSAs and their adsorption on hydrated hematite surface as well. Different to the vertical configuration reported for PFOS on titanium oxide, all PFSAs share the same adsorption configuration as the long carbon chains parallel to the surface. The formation of hydrogen bonds between F and inter-surface H helps to stabilize the unique configuration. As a result, the sorption capacity increases with increasing C-F chain length. Moreover, both calculated adsorption energy and partial density of states (PDOS) analysis demonstrate a PFSAs adsorption mechanism in between physical and chemical adsorption because the hydrogen bonds formed by the overlap of F (p) orbital and H (s) orbital are weak intermolecular interactions while the physical adsorption are mainly ascribed to the electrostatic interactions. This massive calculation provides a new insight into the pollutant adsorption behaviour, and in particular, may help to evaluate the environmental influence of pollutants.

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Section: Computational Modelsmentioning

confidence: 92%

Section: Computational Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface

et al. 2017

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“…To compare the two most common terminations [9,14,19], the topmost bulk-like layer that is shared between both of these terminations has been chosen as the point of reference, namely the second oxygen layer. This layer has been fitted by a plane using singular value decomposition.…”

Section: Liquid Interface Structurementioning

confidence: 99%

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

Rudorff

Jakobsen

Rosso

et al. 2016

J. Phys.: Condens. Matter

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The atom-scale characterisation of interfaces between transition metal oxides and liquid water is fundamental to our mechanistic understanding of diverse phenomena ranging from crystal growth to biogeochemical transformations to solar fuel production. Here we report on the results of large-scale hybrid density functional theory-based molecular dynamics simulations for the hematite(001)-liquid water interface. A specific focus is placed on understanding how different terminations of the same surface influence surface solvation. We find that the two dominant terminations for the hematite(001) surface exhibit strong differences both in terms of the active species formed on the surface and the strength of surface solvation. According to present simulations, we find that charged oxyanions (-O−) and doubly protonated oxygens (-OH) can be formed on the iron terminated layer via autoionization of neutral -OH groups. No such charged species are found for the oxygen terminated surface. In addition, the missing iron sublayer in the iron terminated surface strongly influences the solvation structure, which becomes less well ordered in the vicinity of the interface. These pronounced differences are likely to affect the reactivity of the two surface terminations, and in particular the energetics of excess charge carriers at the surface.

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“…To begin the development of such an understanding, we performed molecular dynamics (MD) simulations of scCO 2 /H 2 O mixtures in contact with forsterite surfaces to determine the composition, structure, and dynamics of the interface as a function of water content of WBSF. MD simulation is a powerful tool for investigating the atomic-level structure of solid-fluid interfaces (Kerisit, 2011). Forsterite was selected as it is a potential source mineral for carbonation reaction (Oelkers et al, 2008) and is being used as a model system in studies conducted at this laboratory (Kwak et al, 2010(Kwak et al, ,2011Loring et al, 2011).…”

Section: Introductionmentioning

confidence: 99%

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

Kerisit

Weare

Felmy

2012

Geochimica et Cosmochimica Acta

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100

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Water structure at hematite–water interfaces

Cited by 98 publications

References 93 publications

In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface

In silico approach to investigating the adsorption mechanisms of short chain perfluorinated sulfonic acids and perfluorooctane sulfonic acid on hydrated hematite surface

Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics

Structure and dynamics of forsterite–scCO2/H2O interfaces as a function of water content

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