(6au) Computational Insights into Zeolite-Catalyzed Biomass Conversion to Olefins

Benefited from the shale gas revolution in the United States, the world is supplied with cheap and abundant shale-gas-derived ethane, which drives the shift from heavier to light feedstocks in the North American olefins market. As a consequence, less co-products are generated from ethylene crackers, such as C3/C4 olefins (propylene and butadiene) and aromatics benzene, toluene and xylene (BTX). According to a recent report by ICIS Chemical Business, the US butadiene price has increased dramatically by 60-70% since last July. This opens exciting new opportunities for renewable and on-purpose production routes of these chemicals to make up the supply scarcity and shift to a more sustainable chemical industry in the future. In this regards, my postdoctoral research focused on the mechanistic understanding of catalytic biomass conversion to value-added chemicals, especially dienes such as butadiene and isoprene, both being important monomers in the synthetic rubber industry. Porous zeolite materials are the focus of my studies using a combined density functional theory (DFT) calculations, experiments and microkinetic modeling approach. Unraveling the reaction mechanism in such complex catalytic systems is the primary goal of the study. Additionally, possible reactivity- and selectivity-controlling factors such as zeolite topology, acid type (Brønsted vs. Lewis) and strength were evaluated as part of an effort to identify the key reactivity descriptors and to develop structure-reactivity relationships that could guide the choice of zeolytic materials for these reactions. Future plans will utilize the knowledge obtained from the diene chemistry to find other applications in biobased olefins and aromatics production, to discover new biobased routes with higher transformation efficiency, and to design zeolite materials with superior performance in biobased bulk chemicals production.

Teaching Interests:

Thermodynamics, Chemical Kinetics, Chemical Reaction Engineering, Catalysis.