Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study

Gandubert, A. D.; Krebs, E.; Legens, C.; Costa, Dominique; Denis, Guillaume; Raybaud, Pascal

doi:10.1016/j.cattod.2007.06.041

Cited by 188 publications

(111 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The proportions of residual Ni oxides and sulfides do not vary anymore and are respectively of 10% and 35%. These trends are quite different from those previously observed on CoMo catalysts [8,9]. Indeed, on those catalysts the amount of CoMoS phase formed is stable and around 60% for Co/Mo < 0.5 and the proportion of Co inserted in the mixed phase decreases as a function of Co/Mo for higher Co/Mo ratios.…”

Section: Quantification Of the Nimos And Mos2 Phases Using Xps And Xrfcontrasting

confidence: 90%

“…As may be seen from that figure, the different amounts of nickel do not influence the sulfurability of molybdenum: about 70% of the introduced molybdenum are sulfided into MoS 2 whereas about 10% are still under their oxide form and 20% are defined as MoO x S y at an intermediate oxidation/sulfidation state. A similar trend was found on cobalt catalysts in previous studies [8,9]. Decompositions of Ni 2p spectra of sulfided catalysts were carried out as described in the experimental section.…”

Section: Quantification Of the Nimos And Mos2 Phases Using Xps And Xrfsupporting

confidence: 71%

“…Promotions/decorations and sulfidations of those catalysts may be characterized by X-ray Photoelectron Spectroscopy (XPS). This technique is also appropriate to identify the electronic state of Co species [1][2][3][4] and Ni species [5][6][7] in the active phase and to quantify them [8,9]. More recently, Density Functional Theory (DFT) has also appeared as a very efficient method to bring new insights on the local structure and electronic properties of the active phase of HDT catalysts [10,11].…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts

Marchand

Legens

Denis

et al. 2009

Oil & Gas Science and Technology - Rev. IFP

Self Cite

View full text Add to dashboard Cite

Résumé -Étude comparative de la décoration optimale par le promoteur des phases CoMoS et NiMoS actives en hydrotraitement -Dans le but d'acquérir une meilleure compréhension de la morphologie et la teneur en promoteur de la phase active des catalyseurs d'hydrotraitement dans les conditions de l'hydrotraitement, une étude multi-technique a été entreprise sur une série de catalyseurs NiMoP avec des ratios Ni/Mo variables. La combinaison de la spectroscopie photoélectronique-X, de la microscopie électronique à transmission, de la modélisation moléculaire ab initio et de tests catalytiques d'hydrogénation du toluène a permis d'aboutir à un modèle morphologique qui a été comparé à une précédente étude menée sur une série analogue promue par le cobalt. Cette étude confirme l'importance de la présence de sites mixtes Ni-Mo sur les bords des cristallites, en particulier sur le bord M-edge pour les réactions d'hydrogénation. Ces résultats permettent d'orienter la mise au point de nouveaux catalyseurs dans le but de maximiser leurs performances. Abstract -A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts -In order to gain a better understanding of the morphology and promoter edge content of the active phase of industrial HDT NiMoP catalysts in working conditions, a multi-technique study has been undertaken on a series of NiMoP catalysts with various Ni/Mo ratios. The combination of X-ray Photoelectron Spectroscopy (XPS), Transition Electron Microscopy (TEM), Density Functional Theory (DFT) modeling and catalytic testing (toluene hydrogenation) provided data to build a morphological model of NiMoS nanocrystallites. A parallel has been established with their CoMoS

show abstract

Section: Quantification Of the Nimos And Mos2 Phases Using Xps And Xrfcontrasting

confidence: 90%

Section: Quantification Of the Nimos And Mos2 Phases Using Xps And Xrfsupporting

confidence: 71%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts

Marchand

Legens

Denis

et al. 2009

Oil & Gas Science and Technology - Rev. IFP

Self Cite

View full text Add to dashboard Cite

show abstract

“…It is interesting to notice that the DFT calculated morphology remains compatible with the geometrical model earlier proposed by Kasztelan et al [7]. Furthermore, due to the fact that the active catalyst exhibits Co/Mo values close to 0.30, the role of mixed Co-Mo sites at the edges or corners of the crystallites appear to be crucial as also discussed in [72].…”

Section: Nano-crystallite Morphologiessupporting

confidence: 83%

“…On inset b) corresponding to the intermediate Δμ S , the Co/Mo ratio is 0.29 which is very close to the optimal ratio required for catalytic activity [72,73]. In this case, it can be noticed that the number of mixed CoMo sites per crystallite is equal to 9 (including M-edge and corner sites).…”

Section: Nano-crystallite Morphologiesmentioning

confidence: 55%

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

Self Cite

View full text Add to dashboard Cite

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

show abstract

Surface Science Approaches for the Preparation of Alumina‐Supported Hydrotreating Catalysts

et al. 2015

View full text Add to dashboard Cite

show abstract

Optimal promoter edge decoration of CoMoS catalysts: A combined theoretical and experimental study

Cited by 188 publications

References 39 publications

A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts

A Rational Comparison of the Optimal Promoter Edge Decoration of HDT NiMoS vs CoMoS Catalysts

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

Surface Science Approaches for the Preparation of Alumina‐Supported Hydrotreating Catalysts

Contact Info

Product

Resources

About