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Zeitschrift für Physikalische Chemie
International journal of research in physical chemistry and chemical physics
Ed. by Rademann, Klaus
IMPACT FACTOR 2015: 1.183
SCImago Journal Rank (SJR) 2014: 0.421
Source Normalized Impact per Paper (SNIP) 2014: 0.521
Impact per Publication (IPP) 2014: 1.140
Electron-Transfer-Induced Dissociation of H2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory
1Department for Mechanical and Aerospace Engineering, Princeton University, Engineering Quadrangle, Olden Street, NJ, 08540 Princeton, USA
2Department of Chemistry, Princeton University, Washington Road, NJ, 08544 Princeton, USA
3Department for Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and Andlinger Center for Energy and the Environment, Princeton University, Engineering Quadrangle, Olden Street, NJ, 08540 Princeton, USA
© 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. (CC BY-NC-ND 4.0)
Citation Information: Zeitschrift für Physikalische Chemie. Volume 227, Issue 9-11, Pages 1455–1466, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: 10.1524/zpch.2013.0406, July 2013
- Published Online:
Noble metal surfaces play a central role in heterogeneous catalysis. Lasers of the appropriate resonance frequency efficiently generate surface plasmons. These, in turn, may generate hot electrons, which can drive catalytic reactions at low temperatures. In this work, we demonstrate how embedding methods allow for the use of accurate ab-initio correlated wavefunction methods to describe excited-state potential energy surfaces of molecule–surface interactions. As model system, we consider the hot-electron-induced dissociation of hydrogen on Au(111), which has recently been demonstrated experimentally. We discuss merits and limitations of several different correlated wavefunction schemes. Our results show that dissociation barriers may be substantially reduced upon electron excitation and suggest a method to calculate the hot electron energies required for catalytic reactions.
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