Zeolites are attractive catalytic materials for the conversion of biomass to fuels and chemicals. In most cases, the catalytic active sites are within the zeolite framework (as opposed to extra framework sites), thus, it is important to understand the diffusion of reactants (products) to (from) the active site. In this work, we investigate the diffusion of monomers (such as glucose) and lignin polymers in the micro and mesoporous zeolites, respectively. Molecular dynamics simulations allow us to examine the effect of interface, solvent, and confinement on the structure and solvation environment of adsorbed monomers and polymers.

Insights into the diffusion of complex molecules into nanopores of micro and mesoporous zeolites

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ACS Fall 2022

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