Details

Autor(en) / Beteiligte

• Gomes, Orisson P
• Rheinheimer, João P C
• Dias, Leonardo F G
• Batagin-Neto, Augusto
• Lisboa-Filho, Paulo N

Titel

Revisiting the hydroxylation phenomenon of SiO 2 : a study through "hard-hard" and "soft-soft" interactions

Ist Teil von

• Journal of molecular modeling, 2022-04, Vol.28 (5), p.115

Ort / Verlag

Germany

Erscheinungsjahr

2022

Link zum Volltext

Quelle

MEDLINE

Beschreibungen/Notizen

• 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. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO model substrates in the framework of the density functional theory (DFT) using a molecular approach. The obtained results from this new and promising approach were validated and complemented by fully atomistic reactive molecular dynamics (FARMD) simulations. Furthermore, the implemented approach proves to be a powerful tool that is not restricted to the study of hydroxylation, opening a promising route for low computational cost to analyze passivation and anchoring processes on a variety of oxide surfaces.