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Molecules. 2013 Mar 26;18(4):3806-24. doi: 10.3390/molecules18043806.

First-principles elucidation of the surface chemistry of the C(2)H(x) (x = 0-6) adsorbate series on Fe(100).

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Sasol Technology R&D, PO Box 1, Sasolburg 1947, South Africa.


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 C(2)H(x) (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.

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