Pore-scale study of zeolite morphology effects on dynamic transport processes and carbon deposition tendencies during glucose appreciation

Abstract

Zeolite is vital for biomass catalytic conversion and high-value utilization. Delving into the intricate mechanisms by which the morphological characteristics of zeolite influence the physicochemical processes involved in biomass conversion holds key to refining zeolite architecture and elevating reaction efficiency. This study established a pore-scale multicomponent reactive transport model based on lattice Boltzmann method to simulate the conversion of glucose to levulinic acid (LA) catalyzed by zeolite, simulation results were in good agreement with experimental results from literature. The zeolite structure is accurately modulated by modeling to systematically investigate the independent effects of each zeolite morphological features on the process. Simulation results revealed that excessively high active components distribution density exerted a detrimental impact on the rehydration of 5-Hydroxymethylfurfural into LA, primarily due to severe coking that impede substance transport and hinder reactants interaction with active sites. It was also unveiled that the reactants transport from liquid phase into zeolite particles stands as a pivotal rate-determining step in the reactive transport process, and a more extensive distribution of mesopores in outer layer of zeolite was identified to enhance the transport efficiency. This study accentuates the importance of morphological engineering in improving LA production and provides a theoretical basis for optimal zeolite design.