Competitive adsorption of nitrogen and sulphur compounds on a multisite model of NiMoS catalyst: A theoretical study

[Display omitted] •Adsorption of various N- and S-compounds on NiMoS sites quantified by DFT-D2.•Effects of dispersion, temperature and entropic corrections are discussed.•Protonation of basic N-compounds on Brønsted –SH sites favoured at high T.•Detailed vibrational analysis of pyridine adsorption...

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Veröffentlicht in:	Journal of catalysis 2016-01, Vol.333, p.78-93
Hauptverfasser:	Humbert, S., Izzet, G., Raybaud, P.
Format:	Artikel
Sprache:	eng
Schlagworte:	4,6-Dimethyldibenzothiophene Adsorption Catalysis Catalysts Chemical Sciences Density functional theory Hydrodenitrogenation Hydrodesulphurization Inhibition NiMoS Nitrogen Nitrogen compounds Studies Sulfur Vibrational modes
Online-Zugang:	Volltext
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