Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 124, Issue 37, Pages 20262-20269Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.0c06581
Keywords
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Funding
- GENCI-TGCC [2020-A0080810433]
- Lorraine University of Excellence through the Lignin program
- COMETE project (COnception in silico de Materiaux pour l'EnvironmenT et l'Energie) - European Union under the program FEDER-FSE Lorraine et Massif des Vosges 2014-2020
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Biofuels may contain phenolic molecules, which are toxic for humans and can significantly affect engine performance. In this context, amorphous silica surfaces are attractive since they have the potential to separate the harmful molecules from the biofuel constituents through a selective adsorption process. Here, density functional theory is employed to describe the different adsorption modes of toluene and phenol, chosen as model molecules, on amorphous silica surfaces with various silanol densities. It is found that surfaces with densities of 2.0, 3.3, and 4.6 OH/nm(2) are optimal to trap phenol, with certain configurations attaining an adsorption energy of more than 100 kJ/mol. These trends remain similar at 300 K as shown by our molecular dynamics simulations, although the interaction energy between the molecules and the surface is reduced due to the temperature.
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