Issue 28, 2014

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

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.

Graphical abstract: Photo-active and dynamical properties of hematite (Fe2O3)–water interfaces: an experimental and theoretical study

Supplementary files

Article information

Article type
Paper
Submitted
06 Nov 2013
Accepted
23 Jan 2014
First published
14 Feb 2014

Phys. Chem. Chem. Phys., 2014,16, 14445-14454

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

N. J. English, M. Rahman, N. Wadnerkar and J. M. D. MacElroy, Phys. Chem. Chem. Phys., 2014, 16, 14445 DOI: 10.1039/C3CP54700K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements