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

Molecules

Ashriti Govender³  Daniel Curulla-Ferré¹  Manuel Pérez-Jigato² 

[1] Gaz & Energies Nouvelles, Total S.A., Paris La Defense 6, France;Physical Chemistry of Surfaces, Eindhoven University of Technology, PO Box 513, 5600 MB, Eindhoven, The Netherlands;Sasol Technology R&D, PO Box 1, Sasolburg 1947, South Africa

关键词: DFT;    iron;    ethane;    ethylene;    formation;   

DOI  :  10.3390/molecules18043806

来源: mdpi

【 摘 要 】

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 C₂H_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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.