Temperature-programmed reduction of unpromoted MoS2-based hydrodesulfurization catalysts: First-principles kinetic Monte Carlo simulations and comparison with experiments

Temperature-programmed reduction profiles of pre-sulfided MoS2 /γ-Al2 O3 hydrotreating catalysts are reproduced by first-principles kinetic Monte Carlo simulations. We present the first kinetic Monte Carlo (kMC) simulations of elementary processes corresponding to temperature-programmed reduction (T...

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Veröffentlicht in:	Journal of catalysis 2010-09, Vol.275 (1), p.117-128
Hauptverfasser:	DINTER, Nicolas, RUSANEN, Marko, RAYBAUD, Pascal, KASZTELAN, Slavik, DA SILVA, Pedro, TOULHOAT, Hervé
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Catalysts Chemical bonds Chemistry Exact sciences and technology General and physical chemistry Kinetics Monte Carlo simulation Surface physical chemistry Temperature Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Online-Zugang:	Volltext
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