Unraveling Complex Catalytic Chemistries through Automated Mechanism Generation and Reaction Pathway Analysis
Department of Chemical and Biological Engineering
Evanston, IL 60208
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Catalytic reactions are often characterized by their complexity and involve hundreds of interacting species in more than thousands of reactions. However, a detailed elucidation of reaction pathways and mechanisms is key in understanding complex catalytic chemistries and developing new catalysts for improved yields and selectivity of the desired products. In this presentation, the application of microkinetic modeling based on a detailed reaction mechanism to understand zeolite-catalyzed conversion, including oligomerization on bifunctional metal-zeolite catalysts, is demonstrated. First, plausible elementary reactions were considered and categorized into different types, and the reaction rules for each reaction type were formulated. Complex reaction networks comprising all possible elementary reactions were then constructed based on the reaction rules via an automated reaction network generator. To reduce the computational cost for estimating rate coefficients in Arrhenius form for all the elementary steps, the Evans-Polanyi relationship was used to relate activation energy to heat of reaction for each type of elementary reaction. The mechanistic models were able to capture the yields and selectivities to a wide range of major and minor products.
Linda Broadbelt is Sarah Rebecca Roland Professor in the Department of Chemical and Biological Engineering (ChBE) and Associate Dean for Research of Engineering at Northwestern University. She was Chair of the Department of ChBE from 2009-2017. Her research and teaching interests are in multiscale modeling, complex kinetics modeling, catalysis, novel biochemical pathways, and polymerization/depolymerization kinetics. She served as the Past Chair, Chair, First Vice Chair and Second Vice Chair of the Catalysis and Reaction Engineering Division of AIChE, and also served on the Executive Board of the National Program Committee of AIChE. She currently serves on the AIChE Board of Directors. She is currently an Associate Editor for Industrial &Engineering Chemistry Research and ACS Engineering Au. Her honors include selection as the winner of the R.H. Wilhelm Award in Chemical Reaction Engineering from AIChE, the E.V. Murphree Award in Industrial Chemistry and Engineering from the American Chemical Society, the Dorothy Ann and Clarence Ver Steeg Award, a CAREER Award from the National Science Foundation, and an AIChE Women’s Initiative Committee Mentorship Excellence Award, and selection as a Fellow of the American Association for the Advancement of Science, a Fellow of AIChE, a Fellow of AIMBE, and a Fulbright Distinguished Scholar. She was elected to the National Academy of Engineering in 2019. In 2021, she was elected to the American Academy of Arts & Sciences.