DFT investigation of SiO2 nanotube for adsorption of methyl- and propyl-paraben

Abstract

A huge number of parabens, esters of p-hydroxybenzoic acid, are used in cosmetic and personal care products as preservative substances. Due to their detrimental effects on ecosystem and human health, taking precautionary measures to remove these compounds is an important task regarding the environmental issues. In this study, a silica (SiO2) nanotube has been selected as a novel sensor to adsorb the most common parabens which are methyl paraben and propyl paraben molecules. To this aim, density functional theory (DFT) calculations were used to evaluate the properties for investigated compounds. The calculated adsorption energies of the most stable configurations for methyl parban@SiO2 and propyl paraben@SiO2 complexes were found to be –0.238 and –0.242 eV, respectively. The electronic properties of nanotubes experienced dramatic changes in case of interactions with parabens, which led to declining the HOMO/LUMO energy gap of the nanotube to its original value. Such adsorption could also enhance the electrical conductivity of the nanotubes meaning that the utilized SiO2 nanotube could detect the existence of methyl and propyl parabens molecules in the environment. As a concluding remark, the investigated SiO2 nanotube could work as a possible sensor for hazardous paraben with the importance of environmental issues.