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Proton transfer in adsorbed water dimers Xiao Liang Hu, Jir i Klimes and Angelos Michaelides*

Summary: Proton transfer in adsorbed water dimers
Xiao Liang Hu, Jir iŽ Klimes and Angelos Michaelides*
Received 20th November 2009, Accepted 11th February 2010
First published as an Advance Article on the web 25th February 2010
DOI: 10.1039/b924422k
Density functional theory simulations of water on MgO(001)
reveal rapid proton transfer within clusters of just two water
molecules. Facile dissociation and recombination of the molecules
within the dimers along with a concerted surface-mediated
exchange of protons between water and hydroxyl molecules
makes this possible. We suggest that surface-mediated proton
transfer is in general likely to lead to proton transfer in
interfacial water systems whenever the relative energies of intact
and dissociated states of water are similar.
Proton transfer between water molecules is a fundamental
process in chemistry, biology, and physics. For example it is
central to all acid/base reactions in aqueous media, to water
wires inside proteins and to the electrical conductivity of ice.1
The Grotthuss mechanism2,3
has for more than 100 years


Source: Alavi, Ali - Department of Chemistry, University of Cambridge


Collections: Chemistry