Proton transfer in adsorbed water dimers.
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.
Hu
Xiao Liang
XL
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, UK.
Klimes
Jirí
J
Michaelides
Angelos
A
D019281:Dimerization; D008277:Magnesium Oxide / Q000737:chemistry; D056004:Molecular Dynamics Simulation; D011522:Protons; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
D011522:Protons; D014867:Water; D008277:Magnesium Oxide