HDS of a model FCC gasoline over a sulfided CoMo/Al2O3 catalyst: Effect of the addition of potassium

Mey, Damien; Brunet, Sylvette; Canaff, Christine; Maugé, Françoise; Bouchy, Christophe; Diehl, Fabrice

doi:10.1016/j.jcat.2004.07.013

Cited by 116 publications

(67 citation statements)

References 17 publications

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“…These last conditions are close to those implemented in industrial setup conditions (Brunet et al, 2005;Mey, 2004;Lauritsen, 2004;Furimsky, 2000;Rollman, 1977;Lee et al, 1984;Tauster et al, 1981). Both catalysts are modeled by the catalytic sites of MoS 3 H 3 + and WS 3 H 3 + types respectively (Joffre et al, 1984;.…”

Section: -Methyltetrahydrothiophenesupporting

confidence: 71%

Comparative study of hydrogenolysis of a C-X bond in three homologous heterocyclic compounds of chemical formula C5H10X with X = S, O and NH

Atohoun¹,

Kuevi²

2012

AJSIR

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A theoretical study of hydrogenolysis of a C-X bond of 2-methyltetrahydrothiophene (2-MTHT), 2-methyltetrahydrofuran (2-MTHF) and 2-methylpyrrolidine (2-MP) molecules, over molybdenum disulfide (MoS 2 ) and tungsten disulfide (WS 2 ) has been performed by MP2 calculations in the Lanl2DZ basis set. Both catalysts were modeled by catalytic sites with three anionic vacancies MoS 3 H 3 + and WS 3 H 3 + respectively. The temperature and pressure conditions respected in the study are respectively 573 K and 70 atm. The obtained results shown that, the Hydrogenolysis of a C-X bond of methyled carbon of 2-MTHT and 2-MTHF molecules led to the formation of 1-pentanethiol and 1-pentanol adsorbed over the each catalyst. On the other hand, in the case of the 2-MP molecule, the catalytic site was implicated in the reaction with formation of hydrogen sulfide (H 2 S). The Hydrogenolysis activation energies of various transformations were variable from MoS 2 to WS 2 catalysts except for 2-MTHT. In presence of a same kind of catalyst, the activation energies of Hydrogenolysis of the C-X bond (methyled carbon atom) of 2-MTHF and 2-MTHT increase in the order X = O, S.

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Section: -Methyltetrahydrothiophenesupporting

confidence: 71%

Comparative study of hydrogenolysis of a C-X bond in three homologous heterocyclic compounds of chemical formula C5H10X with X = S, O and NH

Atohoun¹,

Kuevi²

2012

AJSIR

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“…It is particularly challenging to remove sulfur atoms from alkylthiophene in a reductive environment without hydrogenation of olefins (in order to keep the high octane number). According to the composition of the feed to be treated, it was found that a relevant model molecule for the HDS reaction is 2-methylthiophene (called 2MT), and a relevant olefin for HydO is 2,3-dimethylbut-1-ene (called 23DMB1N) at equilibrium with 2,3-dimethylbut-2-ene [31,32].…”

Section: Kinetic Model Of Hds/hydo Selectivitymentioning

confidence: 99%

“…From a scientific point of view, it is still an open question why the CoMoS active phase exhibits an improved HDS/HydO selectivity with respect to NiMoS, being often empirically described as "more hydrogenating". The HDS/HydO selectivity has been the subject of recent experimental works on model molecules for FCC gasoline or real feed [29][30][31][32][33]. In specific conditions, it seems possible to modulate the HDS/HydO selectivity of the NiMoS [30,33] and CoMoS [34] active phases.…”

Section: Introductionmentioning

confidence: 99%

A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization

Krebs

Daudin²,

Raybaud³

2009

Oil & Gas Science and Technology - Rev. IFP

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Résumé -Étude DFT des catalyseurs CoMoS et NiMoS : de la morphologie des nano-cristallites à l'hydrodésulfuration sélective -Cet article présente des résultats récents obtenus dans des études utilisant la théorie de la fonctionnelle de la densité (DFT) pour la caractérisation à l'échelle atomique des phases actives Co(Ni)MoS utilisées en catalyse d'hydrodésulfuration (HDS) sélective. L'effet des conditions du milieu réactionnel sulfo-réducteur sur la stabilité et la nature des sites actifs localisés au bord des nano-cristallites Co(Ni)MoS est mis en évidence. En combinant les calculs DFT et un modèle thermodynamique, il apparaît que la teneur en promoteur sur les bords des cristallites en conjonction avec la morphologie des cristallites dépend des conditions sulfo-réductrices. Nous montrons ensuite comment la nature des sites actifs Co(Ni)Mo influence l'HDS sélective de molécules soufrées légères (alkylthiophènes) vis-à-vis de l'hydrogénation (HydO) des oléfines légères (alkyl-butènes). La combinaison des calculs DFT d'adsorption de deux molécules modèles (2-méthyl-thiophène et 2,3-diméthyl-but-1-ène) avec la modélisation cinétique de la sélectivité HDS/HydO permet de proposer une explication de l'origine de cette sélectivité basée sur la compétition d'adsorption des réactifs. Abstract -A DFT Study of CoMoS and NiMoS Catalysts from Nano-Crystallite Morphology to Selective Hydrodesulfurization -This paper reports an overview of recent DFT studies on the atomic scale characterization of Co(Ni)MoS active phases used in selective hydrodesulfurization (HDS) catalysis. A peculiar attention is paid to the effect of the sulfo-reductive reaction conditions on the

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“…Tapia et al found that modification of the support with alkaline metals and rare earth metals decreases the acidity of the CoMo catalyst resulting in higher HDS selectivity [21]. Mey et al modified the properties of a commercial CoMo catalyst with potassium to minimize olefin saturation during HDS [22]. On the other hand, Miller et al…”

Section: Introductionmentioning

confidence: 99%

HDS, HDN and HDO of FCC gasoline spiked with benzothiophene over PtPd/H-USY

et al. 2007

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HDS of a model FCC gasoline over a sulfided CoMo/Al2O3 catalyst: Effect of the addition of potassium

Cited by 116 publications

References 17 publications

Comparative study of hydrogenolysis of a C-X bond in three homologous heterocyclic compounds of chemical formula C5H10X with X = S, O and NH

Comparative study of hydrogenolysis of a C-X bond in three homologous heterocyclic compounds of chemical formula C5H10X with X = S, O and NH

A DFT Study of CoMoS and NiMoS Catalysts: from Nano-Crystallite Morphology to Selective Hydrodesulfurization

HDS, HDN and HDO of FCC gasoline spiked with benzothiophene over PtPd/H-USY

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