Issue 10, 2021

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Abstract

Biomass-based renewable hydrocarbon fuel is a complex mix that contains many oxygenating substances, in particular phenolics, which leads to adverse consequences such as reduced engine energy performance and increased toxic gas emissions. Density functional theory calculations were found to be useful to identify the efficient formulations of adsorbents in various selective trapping applications, and particularly for separating phenol from toluene for biofuel purification. Various interaction modes of the considered molecules on different adsorbents, such as Fe, Co, Ni and Cu@silica, were systematically investigated to show that silica surfaces, especially Cu@silica, are potentially selective towards phenol versus toluene.

Graphical abstract: Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

Article information

Article type
Paper
Submitted
06 May 2021
Accepted
12 Jul 2021
First published
30 Jul 2021

Mol. Syst. Des. Eng., 2021,6, 817-824

Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification

S. Gueddida, M. Badawi, T. Aminabhavi and S. Lebègue, Mol. Syst. Des. Eng., 2021, 6, 817 DOI: 10.1039/D1ME00046B

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