Ab initio screening of zeolite Y formulations for efficient adsorption of thiophene in presence of benzene

In the context of deep desulfurization transport fuels, present work aimed at identifying a suitable material for selective removal thiophene from fuels. Dispersion corrected density functional theory (DFT) calculations have been carried out in order to investigate adsorption benzene and various faujasite zeolite formulations including DAY, HY, LiY, NaY, KY, CsY, Cu(I)Y, Cu(II)Y, Ag(I)Y, Zn(II)Y, FAU containing Lewis acid sites (LAS) (defect or extra-framework). Bearing-LAS FAU, HY showed higher affinity towards adsorption. particular, is more adsorbed on defect LAS than by 17.7 kJ/mol, suggesting that this could be chosen as candidate optimal presence benzene. terms regenerability, all can safely used (except one extra-framework sites) they limit activation C-S bond thiophene. Considering both selectivity sorbent regenerability criteria, faujasites good compromise perform