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Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces Xin-Zheng Li,1
 

Summary: Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
Xin-Zheng Li,1
Matthew I. J. Probert,2
Ali Alavi,3
and Angelos Michaelides1,*
1
London Centre for Nanotechnology and Department of Chemistry, University College London, London WC1E 6BT, United Kindgom
2
Department of Physics, University of York, York YO10 5DD, United Kingdom
3
Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
(Received 29 September 2009; published 11 February 2010)
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.

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry