Reaction mechanism of hydrogenation and direct desulfurization routes of dibenzothiophene-like compounds: A density functional theory study

Reaction mechanisms of the two distinct routes, namely hydrogenation (HYD) and direct desulfurization (DDS), of dibenzothiophene (DBT)‐type compounds in hydrodesulfurization (HDS) process have been investigated by means of density functional theory (DFT). A series of methyl‐ and dimethyl‐compounds s...

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Veröffentlicht in:	International journal of quantum chemistry 2012-11, Vol.112 (22), p.3599-3605
Hauptverfasser:	Valencia, Diego, Peña, Laura, García-Cruz, Isidoro
Format:	Artikel
Sprache:	eng
Schlagworte:	density functional theory dibenzothiophene hydrodesulfurization mechanism
Online-Zugang:	Volltext
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