title: First-principles elucidation of the surface chemistry of the C(2)H(x) (x = 0-6) adsorbate series on Fe(100).
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 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.
authors.affiliation: Sasol Technology R&D, PO Box 1, Sasolburg 1947, South Africa. ashriti.govender@sasol.com
authors.forename: Ashriti
authors.initials: A
authors.lastname: Govender
authors.forename: Daniel
authors.initials: D
authors.lastname: Curulla-Ferré
authors.forename: Manuel
authors.initials: M
authors.lastname: Pérez-Jigato
authors.forename: Hans
authors.initials: H
authors.lastname: Niemantsverdriet
mesh_terms: D000114:Acetylene / Q000737:chemistry*; D000327:Adsorption; D004980:Ethane / Q000737:chemistry*; D005030:Ethylenes / Q000737:chemistry*; D006865:Hydrogenation
chemical_list: D005030:Ethylenes; C036216:ethylene; D004980:Ethane; D000114:Acetylene