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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus


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2196-7156
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Volume 227, Issue 9-11

Issues

Catalyzed Surface-Aligned Reaction, H(ad) + H2(ad) = H2(g) + H(ad) on Coinage Metals

Zhanyu Ning
  • Lash Miller Chemical Laboratories, Department of Chemistry and Institute of Optical Sciences, University of Toronto, 80 St. George Street, Toronto, Ontario, M5S 3H6, Canada
  • Other articles by this author:
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/ John C. Polanyi
  • Corresponding author
  • Lash Miller Chemical Laboratories, Department of Chemistry and Institute of Optical Sciences, University of Toronto, 80 St. George Street, Toronto, Ontario, M5S 3H6, Canada
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Published Online: 2013-07-22 | DOI: https://doi.org/10.1524/zpch.2013.0413

Abstract

The first calculation of reaction dynamics was made in 1931 by H. Eyring  and M. Polanyi for the gas-phase exchange reaction H(g) + H2(g) = H2(g) + H(g). Here we use Density Functional Theory to explore the dynamics of an analogous exchange reaction, H(ad) + H2(ad) = H2(g) + H(ad), taking place at coinage metal surfaces; Cu(100), Ag(100) and Au(100). The attacking atom, H(ad), recoils in a preferred direction toward the physisorbed H2(ad), as envisioned in other studies of `Surface Aligned Reaction' (SAR). The dynamics of SAR for the above reaction is compared with gas-phase reaction, employing the same initial state geometry in the absence of the surface. The effect of weak physisorption at the metal surface is to approximately halve the bond dissociation energy of H2(ad) as compared with H2(g). As a result, the surface markedly catalyzes the exchange reaction, decreasing the energy barrier due to increased heat of reaction in the adsorbed state, in accord with the Brønsted, Evans and Polanyi (BEP) relationship.

Keywords: Reaction Dynamics; Surface Reaction; H + H2 Exchange Reaction

About the article

Received: 2013-03-12

Published Online: 2013-07-22

Published in Print: 2013-11-01


Citation Information: Zeitschrift für Physikalische Chemie, Volume 227, Issue 9-11, Pages 1501–1510, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0413.

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© 2013 by Walter de Gruyter Berlin Boston. This article is distributed under the terms of the Creative Commons Attribution Non-Commercial License, which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited. BY-NC-ND 4.0

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Lydie Leung, Tingbin Lim, Zhanyu Ning, John C. Polanyi, Wei Ji, and Chen-Guang Wang
The Journal of Physical Chemistry C, 2015, Volume 119, Number 46, Page 26038

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