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Revisiting the hydroxylation phenomenon of SiO 2 : a study through "hard-hard" and "soft-soft" interactions.
- Source :
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Journal of molecular modeling [J Mol Model] 2022 Apr 07; Vol. 28 (5), pp. 115. Date of Electronic Publication: 2022 Apr 07. - Publication Year :
- 2022
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Abstract
- 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 <subscript>2</subscript> ) 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 <subscript>2</subscript> hydroxylation process aiming to evaluate aspects associated with water-SiO <subscript>2</subscript> interaction. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO <subscript>2</subscript> 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.<br /> (© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)
Details
- Language :
- English
- ISSN :
- 0948-5023
- Volume :
- 28
- Issue :
- 5
- Database :
- MEDLINE
- Journal :
- Journal of molecular modeling
- Publication Type :
- Academic Journal
- Accession number :
- 35391628
- Full Text :
- https://doi.org/10.1007/s00894-022-05107-w