Journal
APPLIED SURFACE SCIENCE
Volume 494, Issue -, Pages 721-730Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2019.07.216
Keywords
HDO; Density Functional Theory; Water; Quartz; Cristobalite; Mesoporous silica
Categories
Funding
- Lebanese University
- Lebanese National Council for Scientific Research CNRS-Lebanon
- LUE Mirabelle+/project Lignin
- 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
- GENCI-CCRT/CINES [A0040910433, A0060910433]
- PHC CEDRE Future Materials
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The upgrading of lignin-derived bio-oils involves a HydroDeOxygenation (HDO) reaction through either the Hydrogenation (Hyd) or the Direct DeOxygenation (DDO) route, the latter limiting hydrogen consumption. Herein, dispersion-corrected DFT has been used to evaluate the adsorption behavior of phenol (as a representative model of bio-oils) and two by-products (water and CO) over various crystalline and amorphous silica surfaces to evaluate their potential selectivity (DDO/Hyd) and efficiency (low inhibiting effect) for HDO processing. Phenol can adsorb through three modes, flat pi-interaction, flat O-interaction or perpendicular O-interaction. All crystalline surfaces show a preference for the flat pi-interaction, which is expected to promote the Hyd route. Over amorphous surfaces the flat O-interaction dominates, and a very specific and strong interaction (around-120 kJ/mol) was found on SiO2-3.3 and SiO2-2.0 surfaces where the phenol molecule loses its aromaticity, which is very promising for its degradation under catalytic conditions. In addition, this makes those surfaces very efficient to adsorb selectively phenol in presence of water and CO. Remarkably, on all silica surfaces, the interaction energy of CO is nearly negligible, which makes them more attractive for HDO process compared to sulfide catalysts with respect to the inhibiting effect criteria.
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