Solvent-Induced Proton Hopping at a Water-Oxide Interface.
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ABSTRACT:
SUBMITTER: Tocci G
PROVIDER: S-EPMC4047599 | biostudies-literature | 2014 Feb
REPOSITORIES: biostudies-literature
Publications
Solvent-Induced Proton Hopping at a Water-Oxide Interface.
Tocci Gabriele G Michaelides Angelos A
The journal of physical chemistry letters 20140115 3
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here, we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer for the widely studied and experimentally well-characterized water-ZnO(101̅0) interface. We find that upon going from a single layer of adsorbed water to a liquid multilayer, changes in the structure are accompanied by a dramatic increase in the proton-transfer ...[more]
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