Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: An experimental and theoretical study

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Title: Photo-active and dynamical properties of hematite (Fe2O3)-water interfaces: An experimental and theoretical study
Authors: English, Niall J.
Rahman, Mahfujur
Wadnerkar, Nitin
MacElroy, J. M. Don
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Date: Feb-2014
Abstract: The dynamical properties of physically and chemically adsorbed water molecules at pristine hematite-(001) surfaces have been studied by means of equilibrium Born–Oppenheimer molecular dynamics (BOMD) in the NVT ensemble at 298 K. The dissociation of water molecules to form chemically adsorbed species was scrutinised, in addition to ‘hopping’ or swapping events of protons between water molecules. Particular foci have been dynamical properties of the adsorbed water molecules and OH− and H3O+ ions, the hydrogen bonds between protons in water molecules and the bridging oxygen atoms at the hematite surface, as well as the interactions between oxygen atoms in adsorbed water molecules and iron atoms at the hematite surface. Experimental results for photoelectrical current generation complement simulation findings of water dissociation.
Type of material: Journal Article
Publisher: Royal Society of Chemistry
Journal: Physical Chemistry Chemical Physics
Volume: 16
Issue: 28
Start page: 14445
End page: 14454
Copyright (published version): 2014 The Owner Societies
Keywords: Molecular dynamicsIron oxideWaterDensity functional theoryAdsorption
DOI: 10.1039/C3CP54700K
Language: en
Status of Item: Peer reviewed
Appears in Collections:Chemical and Bioprocess Engineering Research Collection

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