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Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces

Probert, M.I.J., Xin-Zheng, L., Alavi, A. and Michaelides, A. (2010) Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces. Physical Review Letters. 066102. ISSN 1079-7114

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Abstract

Using ab initio path-integral molecular dynamics, we show that water-hydroxyl overlayers on transition metal surfaces exhibit surprisingly pronounced quantum nuclear effects. The metal substrates serve to reduce the classical proton transfer barriers within the overlayers and, in analogy to ice under high pressure, to shorten the corresponding intermolecular hydrogen bonds. Depending on the substrate and the intermolecular separations it imposes, the traditional distinction between covalent and hydrogen bonds is lost partially [e.g., on Pt(111) and Ru(0001)] or almost entirely [e.g., on Ni(111)]. We suggest that these systems provide an excellent platform on which to systematically explore the magnitude of quantum nuclear effects in hydrogen bonds.

Item Type: Article
Copyright, Publisher and Additional Information: © 2010 American Physical Society. This is an author produced version of a paper published in Physical Review Letters. Uploaded in accordance with the publisher's self archiving policy.
Keywords: PARTIAL DISSOCIATION, PRINCIPLES, MECHANISM, PRESSURE, PLATINUM, HYDROGEN, RU(0001), ICE, Physics and Astronomy
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Repository Administrator York
Date Deposited: 12 Mar 2010 11:35
Last Modified: 14 Oct 2014 09:20
Published Version: http://dx.doi.org/10.1103/PhysRevLett.104.066102
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/10672

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