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Thomazeau, C., Geantet, C., Lacroix, A., Danot, A., Harle, V. & Raybaud, P. (2007) Predictive approach for the design of improved HDT catalysts: gamma-alumina supported (Ni, Co) promoted Mo(1-x)W(x)S(2) active phases. Appl. Catal. A-Gen. 322 92–97. 
Added by: Laurent Cournède (2016-03-10 22:02:30)
Type de référence: Article
DOI: 10.1016/j.apcata.2007.01.016
Numéro d'identification (ISBN etc.): 0926-860X
Clé BibTeX: Thomazeau2007
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Catégories: IMN
Mots-clés: ab-initio, CoMoS, density functional theory (DFT), dft, disulfide layers, energetics, energy, hydrodesulfurization, hydrodesulfurization catalysts, hydroteatment (HDT), hydrotreating catalysts, lamellar solid-solution, metals, NiMoS, solid solutions, Surface, transition metal sulfides, volcano curves
Créateurs: Danot, Geantet, Harle, Lacroix, Raybaud, Thomazeau
Collection: Appl. Catal. A-Gen.
Consultations : 13/456
Indice de consultation : 2%
Indice de popularité : 0.5%
Résumé     
In the field of hydrotreating (HDT) catalysis, density functional theory (DFT) calculations are of great help to explore new active phases on the basis of volcano curve relationships correlating HDT activities and the sulfur-metal (S-M) bond energy chemical descriptor, calculated in transition metal sulfides catalysts. In the present study, we synthesize Mo(1-x)W(x)S(2) solid solutions supported on gamma-alumina. For non-promoted systems, the catalytic tests reveal that a continuous and linear evolution of the catalytic activity is obtained for solid solutions for x varying between 0 and 1. As expected from the calculated S-M bond energy values, no synergy effect is observed in that case. For Ni and Co promoted Mo(1-x)W(x)S(2) active phases (ternary metal sulfides), the S-M bond energy values determined with an interpolation model of the binary sulfides predict that NiMo(1-x)W(x)S(2) phases should be more active than NiMoS and NiWS ones. In contrast, CoMo(1-x)W(x)S(2) phases are expected to develop weak synergetical effect with respect to CoMoS and CoWS ones. Experiments performed on Co and Ni promoted Mo(1-x)W(x)S(2) active phases confirmed the DFT-volcano curve prediction and an increment of about 30\% in HDS catalytic activity is obtained for NiMo(0.5)W(0.5)S catalysts in both model molecule conversion and gas oil treatment. (C) 2007 Elsevier B.V. All rights reserved.
Added by: Laurent Cournède  
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