Vibrational mode-selective chemistry: Methane dissociation on Ni(100)

Sven Nave and Bret Jackson
Phys. Rev. B 81, 233408 – Published 29 June 2010

Abstract

A first-principles full-dimensional model for CH4 dissociation on Ni(100) is derived using a reaction path formulation. Vibrational excitation of the methane is found to significantly enhance reactivity when the molecule undergoes transitions to the ground or lower-energy vibrational states with the excess energy converted into motion along the reaction path. The ν1 vibration has the largest efficacy for promoting reaction, with the ν3 efficacy smaller, but significant.

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  • Received 29 March 2010

DOI:https://doi.org/10.1103/PhysRevB.81.233408

©2010 American Physical Society

Authors & Affiliations

Sven Nave and Bret Jackson*

  • Department of Chemistry, University of Massachusetts, Amherst, Massachusetts 01003, USA

  • *Author to whom correspondence should be addressed; jackson@chem.umass.edu

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Issue

Vol. 81, Iss. 23 — 15 June 2010

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