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


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… (More)
DOI: 10.3390/molecules18043806


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