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Molecules 2013, 18(4), 3806-3824; doi:10.3390/molecules18043806

First-Principles Elucidation of the Surface Chemistry of the C2Hx (x = 0–6) Adsorbate Series on Fe(100)

1,* , 2, 3 and 3
1 Sasol Technology R&D, PO Box 1, Sasolburg 1947, South Africa 2 Gaz & Energies Nouvelles, Total S.A., Paris La Defense 6, France 3 Physical Chemistry of Surfaces, Eindhoven University of Technology, PO Box 513, 5600 MB, Eindhoven, The Netherlands
* Author to whom correspondence should be addressed.
Received: 20 February 2013 / Revised: 18 March 2013 / Accepted: 21 March 2013 / Published: 26 March 2013
(This article belongs to the Special Issue Computational Chemistry)
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Ab initio total-energy calculations of the elementary reaction steps leading to acetylene, ethylene and ethane formation and their decomposition on Fe(100) are described. Alongside the endothermicity of all the formation reactions, the crucial role played by adsorbed ethyl as main precursor towards both ethylene and ethane formation, characterises Fe(100) surface reactivity towards C2Hx (x = 0–6) hydrocarbon formation in the low coverage limit. A comprehensive scheme based on three viable mechanisms towards ethyl formation on Fe(100), including methyl/methylene coupling, methyl/methylidyne coupling followed by one hydrogenation and methyl/carbon coupling followed by two hydrogenations, is the main result of this article.
Keywords: DFT; iron; ethane; ethylene; formation DFT; iron; ethane; ethylene; formation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Govender, A.; Curulla-Ferré, D.; Pérez-Jigato, M.; Niemantsverdriet, H. First-Principles Elucidation of the Surface Chemistry of the C2Hx (x = 0–6) Adsorbate Series on Fe(100). Molecules 2013, 18, 3806-3824.

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