Work

Solvent-Induced Proton Hopping at a Water–Oxide Interface

Year: 2014

Type: article

Abstract: 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 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.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/jz402646c

Authors: Gabriele Tocci, Angelos Michaelides

Institutions: London Centre for Nanotechnology, Thomas Young Centre, University College London

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,153

Funder: Engineering and Physical Sciences Research Council