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Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}

Sacchi, M (2012) Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100} Physical Chemistry Chemical Physics, 14. pp. 15879-15887.

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Abstract

We have investigated methane (CH4) dissociative chemisorption on the Ni{100} surface by first-principles molecular dynamics (MD) simulations. Our results show that this reaction is mode-specific, with the ν1 state being the most strongly coupled to efficient energy flow into the reaction coordinate when the molecule reaches the transition state. By performing MD simulations for two different transition state (TS) structures we provide evidence of TS structure-specific energy redistribution in methane chemisorption. Our results are compared with recently reported state-resolved measurement of methane adsorption probability on nickel surfaces, and we find that a strong correlation exists between the highest vibrational efficacy measured on Ni{100} for the ν1 state and the calculated highest fractional vibrational energy content in this mode.

Item Type: Article
Subjects : Chemistry
Authors :
NameEmailORCID
Sacchi, Mm.sacchi@surrey.ac.ukUNSPECIFIED
Date : 2 October 2012
Funders : Engineering and Physical Sciences Research Council (EPSRC)
Identification Number : https://doi.org/10.1039/C2CP42345F
Copyright Disclaimer : © Royal Society of Chemistry 2014.
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:56
Last Modified : 18 May 2017 12:53
URI: http://epubs.surrey.ac.uk/id/eprint/840861

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