Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification. Issue 10 (30th July 2021)

• Record Type: Journal Article
• Authors: Gueddida, Saber; Badawi, Michael; Aminabhavi, Tejraj; Lebègue, Sébastien
• Is Part Of: Molecular Systems Design and Engineering. Volume 6:Issue 10(2021)
• Page Start: 817
• Page End: 824
• Publication Date: 2021-07-30
• Subjects: Chemistry -- Molecular aspects -- Periodicals; Chemical engineering -- Molecular aspects -- Periodicals; Nanotechnology -- Periodicals; 620.5
• DOI: 10.1039/d1me00046b
• Languages: English
• ISSNs: 2058-9689

Abstract

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. 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.