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Understanding and predicting improved sulfide catalysts: Insights from first principles modeling

Paper ID Volume ID Publish Year Pages File Format Full-Text
43917 45995 2007 16 PDF Available
Title
Understanding and predicting improved sulfide catalysts: Insights from first principles modeling
Abstract

This paper is a review of recent advances accomplished in the field of hydrotreatment (HDT) sulfide catalysts and using theoretical approaches based on the density functional theory (DFT) combined with thermodynamic models and microkinetic models. We illustrate first numerous concepts of modern DFT simulation for a better understanding of the industrial Co(Ni)MoS active phases: localization and role of the promoter, electronic properties and morphological changes induced by the reaction conditions or by promoter addition. Then, it is shown how support effects can be modeled by DFT to provide new insights on the local structure and energy stability of the active phase-support interface, where characterization techniques reach their limits. The comparison between γ-alumina and anatase-TiO2 supports is chosen as a relevant example. Finally, DFT simulations and microkinetic models help to rationalize “volcano-curve” type relationships between hydrodesulfurization (HDS) or hydrogenation (HYD) activities and the calculated sulfur–metal bond energy descriptor. This approach opens new routes to use systematic DFT simulations as a predictive tool. Perspectives for DFT simulations in the area of catalysis by sulfides are suggested.

Keywords
Density functional theory (DFT); Hydrodesulfurization (HDS); Hydrotreatment (HDT); Transition metal sulfides; MoS2; CoMoS; NiMoS; Supports; γ-Alumina; Anatase-TiO2; Volcano curves
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Publisher
Database: Elsevier - ScienceDirect
Journal: Applied Catalysis A: General - Volume 322, 16 April 2007, Pages 76–91
Authors
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Subjects
Physical Sciences and Engineering Chemical Engineering Catalysis
Get Full-Text Now
Don't Miss Today's Special Offer
Price was $35.95
You save - $31
Price after discount Only $4.95
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Full-text PDF Download
Online Support
Any Questions? feel free to contact us