Next Article in Journal
Effects of Freshwater Clam Extract Supplementation on Time to Exhaustion, Muscle Damage, Pro/Anti-Inflammatory Cytokines, and Liver Injury in Rats after Exhaustive Exercise
Next Article in Special Issue
Computational Modeling of the Size Effects on the Optical Vibrational Modes of H-Terminated Ge Nanostructures
Previous Article in Journal
Synthesis and Anti-Influenza Virus Activities of a Novel Class of Gastrodin Derivatives
Previous Article in Special Issue
The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene
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)
Download PDF [1365 KB, uploaded 18 June 2014]


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) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


Cited By

[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert