Jump to main content
Jump to site search

Issue 28, 2014
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

Publication details

The article was received on 06 Nov 2013, accepted on 23 Jan 2014 and first published on 14 Feb 2014


Article type: Paper
DOI: 10.1039/C3CP54700K
Citation: Phys. Chem. Chem. Phys., 2014,16, 14445-14454
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements