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

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

1,* , 2, 3 and 3
Received: 20 February 2013; in revised form: 18 March 2013 / Accepted: 21 March 2013 / Published: 26 March 2013
(This article belongs to the Special Issue Computational Chemistry)
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Abstract: 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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

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(4):3806-3824.

Chicago/Turabian Style

Govender, Ashriti; Curulla-Ferré, Daniel; Pérez-Jigato, Manuel; Niemantsverdriet, Hans. 2013. "First-Principles Elucidation of the Surface Chemistry of the C2Hx (x = 0–6) Adsorbate Series on Fe(100)." Molecules 18, no. 4: 3806-3824.


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