Mechanism insight into esterification of levulinic acid with methanol on H-Beta Zeolite: A DFT study

The esterification of levulinic acid (LA) to alkyl levulinate esters from biomass by heterogeneous acid catalysis is a potential chemical route for the sustainable production of high value-added products. Acidic zeolites are promising catalysts for this conversion due to their unique pore structures, high selectivity and strong acidity. In this work, we use Density Functional Calculations (DFT) to study the reaction mechanisms for the esterification of LA with MeOH on H-Beta zeolite. We have studied two mechanisms that we consider relevant to the formation of methyl levulinate in acidic zeolites, one involving an Eley-Rideal type mechanism and the other a Langmuir-Hinshelwood type mechanism. Since the activation energies of the rate-determining steps are quite similar, our results suggest that both mechanisms are favourable for this reaction, depending on how the LA and MeOH molecules are initially adsorbed.