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Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}

Abstract

The interaction of water with catalyst surfaces is a common process which requires investigation. Here, we have employed density functional theory calculations to investigate the adsorption of clusters of up to ten water molecules on the {001} surface of greigite (Fe3S4). Greigite is an iron thiospinel, isomorphic with magnetite, which is of increasing catalytic interest owing to its redox properties. We have systematically analyzed and characterized the modes of water adsorption on the surface where we have considered both molecular and dissociative adsorption processes. The calculations show that molecular adsorption is the predominant state on these surfaces, from both a thermodynamic and kinetic point of view. We have explored also the molecular dispersion on the surface under different coverages and concluded that water molecules agglomerate in clusters instead of spreading on the surface, which agrees with the low hydrophilicity of Fe3S4. We have included these results in a classical micro-kinetic model. This methodology introduced temperature effect on the model and help us to derived the water cluster size as a function of the initial conditions and temperature. We have also considered external potential on the greigite surface in the kinetic model to provide information on the electrochemistry of this potential catalyst.

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Publication details

The article was received on 27 Oct 2016, accepted on 03 Apr 2017 and first published on 06 Apr 2017


Article type: Paper
DOI: 10.1039/C6CP07371A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Kinetic model of water adsorption, clustering and dissociation on Fe3S4{001}

    A. Roldan and N. H. de Leeuw, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C6CP07371A

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