Journal
CHEMICAL ENGINEERING JOURNAL
Volume 402, Issue -, Pages -Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.cej.2020.126264
Keywords
Adsorption; DFT; DFPT; FT-IR spectroscopy; Interaction energies
Categories
Funding
- French Agence Nationale de la Recherche (ANR), through the program Investissements d'Avenir [ANR10-LABX-09-01]
- LabEX EMC3
- FEDER
- GENCI-CCRT/CINES [x2019A0060810169]
- COMETE project (COnception in silico de Materiaux pour l'EnvironnemenT et l'Energie) - European Union under the program FEDER-FSE Lorraine et Massif des Vosges 2014-2020
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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.
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