Theoretical study of methane reforming on molybdenum carbide

The adsorption of methane and the subsequent reaction of two dissociatively adsorbed CH 3 species on a β-Mo 2C (0 0 1) slab to form either ethylene or ethane were studied using density functional theory (DFT) calculations. Four methane-adsorption models of β-Mo 2C (0 0 1) with different methane adso...

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Veröffentlicht in:	Applied catalysis. A, General General, 2007-08, Vol.328 (1), p.35-42
Hauptverfasser:	Tominaga, Hiroyuki, Nagai, Masatoshi
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Chemistry DFT Ethane Ethylene Exact sciences and technology First principle molecular dynamics General and physical chemistry Methane Reforming Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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