First principles based kinetic modeling of industrial catalytic reactions: Hydrogenation of mono aromatic compounds

Mark Saeys, Joris W. Thybaut, M. F. Reyniers, Matthew Neurock, Guy B. Marin

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A fundamental Langmuir-Hishelwood-Houegn-Watson kinetic model for the hydrogenation of monoring aromatics over Pt catalysts was constructed, based on detailed first principles density functional calculations. The model parameters were obtained from the first principles calculations and from statistical mechanics. The first principles based kinetic model rather accurately described laboratory scale kinetic data for the hydrogenation of toluene over a 0.5 wt % Pt/ZSM-22 catalyst. The incorporation of this kinetic model in the simulation of an industrial hydrocracker revealed effects such as hot spot formation and liquid phase hydrogen depletion near the entrance of the reactor. For the highest aromatic content, i.e., higher than 15%, a regime was established in which the interphase hydrogen mass transfer became rate limiting. This was evident from the development of a shoulder in the liquid phase temperature profile and from the delayed recovery of the liquid phase hydrogen flux from the initial depletion. This is an abstract of a paper presented at the AIChE Annual Meeting and Fall Showcase (Cincinnati, OH 1/04/2005).

Original languageEnglish (US)
Title of host publicationAIChE Annual Meeting, Conference Proceedings
Subtitle of host publication2005 AIChE Annual Meeting and Fall Showcase, Conference Proceedings
PublisherAmerican Institute of Chemical Engineers
Pages10589-10592
Number of pages4
ISBN (Print)0816909962, 9780816909964
StatePublished - 2005
Event05AIChE: 2005 AIChE Annual Meeting and Fall Showcase - Cincinnati, OH, United States
Duration: Oct 30 2005Nov 4 2005

Publication series

NameAIChE Annual Meeting Conference Proceedings
Volume2005

Other

Other05AIChE: 2005 AIChE Annual Meeting and Fall Showcase
CountryUnited States
CityCincinnati, OH
Period10/30/0511/4/05

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