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.

Unraveling complex catalytic chemistries through automated mechanism generation and reaction pathway analysis

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.