Li, XZ;
Probert, MIJ;
Alavi, A;
Michaelides, A;
(2010)
Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces.
PHYS REV LETT
, 104
(6)
, Article 066102. 10.1103/PhysRevLett.104.066102.
![[thumbnail of 121522.pdf]](https://discovery.ucl.ac.uk/style/images/fileicons/application_pdf.png) Preview |
PDF
121522.pdf Download (1MB) |
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.
| Type: | Article |
|---|---|
| Title: | Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1103/PhysRevLett.104.066102 |
| Publisher version: | http://dx.doi.org/10.1103/PhysRevLett.104.066102 |
| Language: | English |
| Additional information: | © 2010 The American Physical Society |
| Keywords: | PARTIAL DISSOCIATION, PRINCIPLES, MECHANISM, PRESSURE, PLATINUM, HYDROGEN, RU(0001), ICE |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/121522 |
Archive Staff Only
 |
View Item |
