Revisiting the hydroxylation phenomenon of SiO: a study through "hard-hard" and "soft-soft" interactions.

Surface hydroxylation has been extensively studied over the years for a variety of applications, and studies involving hydroxylation of different silica surfaces are still carried out due to the interesting properties obtained from those modified surfaces. Although a number of theoretical studies have been employed to evaluate details on the hydroxylation phenomenon on silica (SiO) surfaces, most of these studies are based on computationally expensive models commonly based on extended systems. In order to circumvent such an aspect, here we present a low-cost theoretical study on the SiO hydroxylation process aiming to evaluate aspects associated with water-SiO interaction.