Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 3, Pages 474-480Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz402646c
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Funding
- FP7Marie Curie Actions of the European Commission, via the Initial Training Network SMALL [MCITN-238804]
- European Research Council
- Royal Society through a Wolfson Research Merit Award
- EPSRC [EP/F067496]
- EPSRC [EP/F067496/1] Funding Source: UKRI
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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(10 (1) over bar0) 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 rate at the surface. We show how hydrogen bonding and rather specific hydrogen-bond fluctuations at the interface are responsible for the change in the structure and proton-transfer dynamics. The implications of this for the chemical reactivity and for the modeling of complex wet oxide interfaces in general are also discussed.
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