Density Functional Theory Study of Catechol Adhesion on Silica Surfaces

Abstract

It has been speculated that the catechol (1,2-dihydroxybenzene) functionality of marine mussels is responsible for its strong and versatile adhesion on various wet surfaces. To elucidate features of this adhesion, we performed a periodic density functional theory calculation for catechol adsorption on silica surfaces. We obtained its binding energy and geometry on two representative hydroxylated surfaces of cristobalite, which mimic amorphous silica. Catechol strongly adhered to both surfaces by making three or four hydrogen bonds. Catechol achieved versatility in adhesion via torsion of its hydroxyls. The binding energy of catechol, which amounts to 14 kcal/mol, was larger than that of water, irrespective of the surface. With the inclusion of dispersion interaction, the binding energy of catechol further increased up to 33 kcal/mol, and its preferential adsorption over water became evident. Both the hydroxyls and phenylene ring of catechol contribute to its strong adhesion due to hydrogen bonds and dispersion.

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

“…Mian et al 722 have theoretically studied, at the PBE level, the gas-phase adsorption of catechol onto periodic models of the (001) α-cristobalite and (111) -cristobalite surfaces, which only present geminal and isolated SiOH groups, respectively. The most stable adducts found are shown in Figure 93.…”

Microporous titania–silica nanocomposite catalyst-adsorbent for ultra-deep oxidative desulfurization

“…It is believed that anatase titania in the equilibrium morphology displays primarily the (101) surface [71]. Amorphous silica has often been modeled as a surface of crystalline β-cristobalite [72,73]. Here we used (001) surface of β-cristobalite, which has shown to resemble amorphous silica very closely [73].…”

Modification of mesoporous silica magnetite nanoparticles by 3-aminopropyltriethoxysilane for the removal of Cr(VI) from aqueous solution

“…Since the basis set super position error (BSSE) could affect the amount of calculated adsorption energies, its determination is important in accuracy of the obtained results [48].…”