Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions
Autor(a) principal: | |
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Data de Publicação: | 2022 |
Outros Autores: | , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1007/s00894-022-05107-w http://hdl.handle.net/11449/240829 |
Resumo: | 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 (SiO2) 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 SiO2 hydroxylation process aiming to evaluate aspects associated with water-SiO2 interaction. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO2 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. Graphical abstract: [Figure not available: see fulltext.]. |
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Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactionsChemical reactivityDFTHydroxylationMolecular modelingSiO2Surface 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 (SiO2) 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 SiO2 hydroxylation process aiming to evaluate aspects associated with water-SiO2 interaction. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO2 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. Graphical abstract: [Figure not available: see fulltext.].Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)School of Sciences São Paulo State University (UNESP), POSMAT, SPSão Paulo State University (UNESP), Campus of Itapeva, SPDepartment of Physics School of Sciences São Paulo State University (UNESP), SPSchool of Sciences São Paulo State University (UNESP), POSMAT, SPSão Paulo State University (UNESP), Campus of Itapeva, SPDepartment of Physics School of Sciences São Paulo State University (UNESP), SPFAPESP: 013/07296-2FAPESP: 2019/09431-0CNPq: 420449/2018-3CNPq: 448310/2014-7Universidade Estadual Paulista (UNESP)Gomes, Orisson P. [UNESP]Rheinheimer, João P. C. [UNESP]Dias, Leonardo F. G. [UNESP]Batagin-Neto, Augusto [UNESP]Lisboa-Filho, Paulo N. [UNESP]2023-03-01T20:34:40Z2023-03-01T20:34:40Z2022-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1007/s00894-022-05107-wJournal of Molecular Modeling, v. 28, n. 5, 2022.0948-50231610-2940http://hdl.handle.net/11449/24082910.1007/s00894-022-05107-w2-s2.0-85128102328Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Molecular Modelinginfo:eu-repo/semantics/openAccess2023-03-01T20:34:41Zoai:repositorio.unesp.br:11449/240829Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T20:01:53.518924Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
title |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
spellingShingle |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions Gomes, Orisson P. [UNESP] Chemical reactivity DFT Hydroxylation Molecular modeling SiO2 |
title_short |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
title_full |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
title_fullStr |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
title_full_unstemmed |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
title_sort |
Revisiting the hydroxylation phenomenon of SiO2: a study through “hard-hard” and “soft–soft” interactions |
author |
Gomes, Orisson P. [UNESP] |
author_facet |
Gomes, Orisson P. [UNESP] Rheinheimer, João P. C. [UNESP] Dias, Leonardo F. G. [UNESP] Batagin-Neto, Augusto [UNESP] Lisboa-Filho, Paulo N. [UNESP] |
author_role |
author |
author2 |
Rheinheimer, João P. C. [UNESP] Dias, Leonardo F. G. [UNESP] Batagin-Neto, Augusto [UNESP] Lisboa-Filho, Paulo N. [UNESP] |
author2_role |
author author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (UNESP) |
dc.contributor.author.fl_str_mv |
Gomes, Orisson P. [UNESP] Rheinheimer, João P. C. [UNESP] Dias, Leonardo F. G. [UNESP] Batagin-Neto, Augusto [UNESP] Lisboa-Filho, Paulo N. [UNESP] |
dc.subject.por.fl_str_mv |
Chemical reactivity DFT Hydroxylation Molecular modeling SiO2 |
topic |
Chemical reactivity DFT Hydroxylation Molecular modeling SiO2 |
description |
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 (SiO2) 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 SiO2 hydroxylation process aiming to evaluate aspects associated with water-SiO2 interaction. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO2 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. Graphical abstract: [Figure not available: see fulltext.]. |
publishDate |
2022 |
dc.date.none.fl_str_mv |
2022-05-01 2023-03-01T20:34:40Z 2023-03-01T20:34:40Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1007/s00894-022-05107-w Journal of Molecular Modeling, v. 28, n. 5, 2022. 0948-5023 1610-2940 http://hdl.handle.net/11449/240829 10.1007/s00894-022-05107-w 2-s2.0-85128102328 |
url |
http://dx.doi.org/10.1007/s00894-022-05107-w http://hdl.handle.net/11449/240829 |
identifier_str_mv |
Journal of Molecular Modeling, v. 28, n. 5, 2022. 0948-5023 1610-2940 10.1007/s00894-022-05107-w 2-s2.0-85128102328 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Molecular Modeling |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129151678283776 |