Probing anisole and guaiacol interactions with Bronsted acid sites within zeolites for catalytic biomass conversion

We propose to measure the vibrational spectra of the major lignin derivatives anisole and guaiacol in promising catalysts (zeolites HY, HBEA and HZSM5) to help understand lignin conversion processes into value-added fuels and chemicals. Lignin is abundant in biomass and can be upgraded over zeolite Brønsted acid sites (BASs). Various zeolite frameworks have differing BAS accessibilities and strengths. INS spectral band shifts relating to adsorption between the BASs and the model lignin methoxyl groups is of particular interest, having not yet been studied by INS. This will complete previous work studying hydroxyl to BAS interactions. INS in combination with DFT applying a VASP code will be used to locate anisole and guaiacol molecules within the zeolite pores, enable adsorption energy calculations and aid force field parametrisation for classical simulations for studying dynamics, all with the aim of aiding future catalytic design.