The main feedstocks are currently dominated by crude oil and natural gas, but this scenario is no longer feasible and we must seek renewable resources to fulfill the increasing needs of society. Indeed, substrates such as lignin and (hemi)cellulose are readily available from biomass. They can lead the way toward a sustainable economy, as long as we find the proper catalysts to upgrade them efficiently.<br/><br/>In this work, we explore the potential of metal–organic frameworks (MOFs) as suitable catalytic systems. These materials present well-defined sites, highly tunable node-linker combinations, and diverse porosity, which can be beneficial for selective biomass conversion processes. We will rely on quantum mechanical simulations (periodic DFT) to understand how these reactions proceed at atomic level of detail. This computational approach will provide precise structural and mechanistic insight to further guide the experimental screening of new catalysts. Herein we focus on the valorization of alkyl levulinates (easily obtained from sugars) to gamma-valerolactone (a platform molecule used as feedstock, solvent, and fuel) by means of thermally stable Zr-based MOFs.

Mechanistic understanding of biomass conversion using metal-organic framework catalysts

ACS Spring 2022

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