Selective Adsorption of Glucose towards Itaconic Acid on Amorphous Silica Surfaces: insights from density functional theory calculations

Abstract A better separation and purification of organic acids in liquid phase is a key for a more performing biorefinery industry. Herein, amorphous silica surfaces with a density of silanol ranging between 1.1 and 7.2 OH · nm-2 are investigated to separate glucose molecules from the fermentation broths. Different interaction modes of glucose and itaconic acid on the considered silica surfaces at various silanol sites are systematically investigated using periodic density functional theory. Our results show that the surfaces with a silanol density of 2.0 to 7.2 OH · nm-2 are potentially selective for glucose adsorption in comparison with itaconic acid.