Biofuel purification: Coupling experimental and theoretical investigations for efficient separation of phenol from aromatics by zeolites.

Theoretical and experimental assessments for the selective removal of phenol from synthetic 2nd generation biofuels. Investigation of the different structural interaction modes, their interaction energies, and vibrational frequencies. • Biofuels purification using zeolites was followed by experimental and theoretical approaches. • H+ and Na+ exchanged zeolites were compared for removing phenol from toluene. • DFT calculation combined with IR spectroscopy revealed the adsorption modes. • Multi-component breakthrough was conducted to investigate the adsorbents selectivity. • Astonishing performance of HY zeolite to remove phenol from a synthetic biofuel was shown. The purification of second-generation biofuels is becoming an urgent issue due to the toxicity of the combustion products of residual phenol in these biofuels. The use of solid sorbents such as zeolites appears as a promising solution for ensuring the selective sorption of phenol towards aromatics (the main components of biofuel). In the present work, we have adopted a bottom-up approach for removing phenol from a synthetic biofuel feed containing isooctane, phenol (1 wt.%), n-nonane (1 wt.%) and toluene (40 wt.%), using faujasite-type Y zeolites with Si/Al ratio = 2.5. The astonishing performance of HY zeolite to treat the synthetic biofuel has been highlighted by assessing the interaction modes of the molecules involved over the structural sites via the combination of theoretical molecular modeling and experimental adsorption experiments. [ABSTRACT FROM AUTHOR]