Jump to ContentJump to Main Navigation

Founded in 1887!

Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Ed. by Weitzel, Karl-Michael

12 Issues per year

IMPACT FACTOR increased in 2013: 1.178

SCImago Journal Rank (SJR): 0.472
Source Normalized Impact per Paper (SNIP): 0.614



Volume 0 (0)

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

Florian Libisch1 / Jin Cheng2 / 3

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

Publication History

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.

Keywords: Plasmons; Photocatalysis; Potential Energy Surfaces

Comments (0)

Please log in or register to comment.