1. Competitive adsorption of phenol and toluene onto silica-supported transition metal clusters for biofuel purification
- Author
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Michael Badawi, Sébastien Lebègue, Saber Gueddida, and Tejraj M. Aminabhavi
- Subjects
chemistry.chemical_classification ,Chemistry ,Process Chemistry and Technology ,Biomedical Engineering ,Energy Engineering and Power Technology ,Biomass ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Toluene ,Industrial and Manufacturing Engineering ,0104 chemical sciences ,chemistry.chemical_compound ,Adsorption ,Hydrocarbon ,Transition metal ,Chemical engineering ,Chemistry (miscellaneous) ,Biofuel ,Materials Chemistry ,Chemical Engineering (miscellaneous) ,Phenol ,Molecule ,0210 nano-technology - 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.
- Published
- 2021
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