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

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.

Automated summary

Density functional theory calculations are useful for identifying efficient adsorbent formulations in various selective trapping applications, especially for separating phenol from toluene for biofuel purification. The study systematically investigated the various interaction modes of molecules on different adsorbents, such as Fe, Co, Ni, and Cu@silica, showing that silica surfaces, particularly Cu@silica, may be selective towards phenol versus toluene.