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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Rademann, Klaus

12 Issues per year


IMPACT FACTOR 2016: 1.012

CiteScore 2016: 0.99

SCImago Journal Rank (SJR) 2016: 0.463
Source Normalized Impact per Paper (SNIP) 2016: 0.470

Online
ISSN
2196-7156
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Volume 227, Issue 9-11 (Nov 2013)

Issues

Electron-Transfer-Induced Dissociation of H2 on Gold Nanoparticles: Excited-State Potential Energy Surfaces via Embedded Correlated Wavefunction Theory

Florian Libisch
  • Department for Mechanical and Aerospace Engineering, Princeton University, Engineering Quadrangle, Olden Street, NJ, 08540 Princeton, USA
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Jin Cheng / Emily A. Carter
  • Corresponding author
  • Department 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
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  • Other articles by this author:
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Published Online: 2013-07-08 | DOI: https://doi.org/10.1524/zpch.2013.0406

Abstract

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.

Keywords: Plasmons; Photocatalysis; Potential Energy Surfaces

About the article

Received: 2013-02-27

Published Online: 2013-07-08

Published in Print: 2013-11-01


Citation Information: Zeitschrift für Physikalische Chemie, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.2013.0406.

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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

Citing Articles

Here you can find all Crossref-listed publications in which this article is cited. If you would like to receive automatic email messages as soon as this article is cited in other publications, simply activate the “Citation Alert” on the top of this page.

[2]
John Mark P. Martirez and Emily A. Carter
Journal of the American Chemical Society, 2017, Volume 139, Number 12, Page 4390
[3]
Jin Cheng, Kuang Yu, Florian Libisch, Johannes M. Dieterich, and Emily A. Carter
Journal of Chemical Theory and Computation, 2017, Volume 13, Number 3, Page 1081
[4]
Jin Cheng, Florian Libisch, Kuang Yu, Mohan Chen, Johannes M. Dieterich, and Emily A. Carter
Journal of Chemical Theory and Computation, 2017, Volume 13, Number 3, Page 1067
[5]
Mark Wijzenbroek, Darcey Helstone, Jörg Meyer, and Geert-Jan Kroes
The Journal of Chemical Physics, 2016, Volume 145, Number 14, Page 144701
[7]
Geert-Jan Kroes
The Journal of Physical Chemistry Letters, 2015, Volume 6, Number 20, Page 4106
[8]
Kuang Yu, Florian Libisch, and Emily A. Carter
The Journal of Chemical Physics, 2015, Volume 143, Number 10, Page 102806
[9]
Sandro Giuseppe Chiodo and Tzonka Mineva
The Journal of Chemical Physics, 2015, Volume 142, Number 11, Page 114311

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