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dc.contributor.authorRodrigues, Nailton Martins-
dc.contributor.authorDutra, José Diogo Lisboa-
dc.contributor.authorMartins, João Batista Lopes-
dc.contributor.authorFreire, Ricardo Oliveira-
dc.date.accessioned2024-01-25T13:56:29Z-
dc.date.available2024-01-25T13:56:29Z-
dc.date.issued2020-10-24-
dc.identifier.citationRODRIGUES, Nailton Martins et al. IRMOF-8: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorption. International Journal of Quantum Chemistry, [S. l.], v. 121, n. 5, e26510, 2020. DOI: https://doi.org/10.1002/qua.26510.pt_BR
dc.identifier.urihttp://repositorio2.unb.br/jspui/handle/10482/47513-
dc.language.isoengpt_BR
dc.publisherWileypt_BR
dc.rightsAcesso Abertopt_BR
dc.titleIRMOF-8: theoretical evaluation of aluminum doping on hydrogen, methane, and hydrogen sulfide adsorptionpt_BR
dc.typeArtigopt_BR
dc.subject.keywordAdsorçãopt_BR
dc.subject.keywordEstrutura orgânica metálicapt_BR
dc.subject.keywordMétodos semi-empíricospt_BR
dc.identifier.doihttps://doi.org/10.1002/qua.26510pt_BR
dc.relation.publisherversionhttps://onlinelibrary.wiley.com/doi/10.1002/qua.26510pt_BR
dc.description.abstract1The use of porous materials, aimed at increasing gas storage capacity at lower pressures, exploits physical adsorption and is an emerging strategy that is being widely investigated. In this scope, porous materials such as metal organic frameworks (MOFs) are a viable alternative, where structural modifications can enhance the properties of these materials and improve the degree of adsorption for a given gas. In this work, we evaluated the adsorption of methane, hydrogen, and hydrogen sulfide gases on pure isoreticular MOF (IRMOF)-8 and aluminum-doped IRMOF-8 using density functional theory Perdew-Burke-Ernzerhof/DZVP and semiempirical AM1, PM3, PM6, PM6-DH+, PM6-DH2, PM6-D3, and PM7 methods. Adsorption isotherms were calculated by means of Grand Canonical Monte Carlo simulations. It was found that doping did not provide a significant increase in the amount of adsorbed methane and hydrogen gases. Conversely, doping led to a considerable increase for hydrogen sulfide capturept_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-0597-0375pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-2123-2209pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0001-8677-3239pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0002-3603-3184pt_BR
dc.contributor.affiliationDepartamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazilpt_BR
dc.contributor.affiliationUniversidade de Brasília, Instituto de Química, Brasília, Brazilpt_BR
dc.contributor.affiliationDepartamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazilpt_BR
dc.contributor.affiliationUniversidade de Brasília, Instituto de Química, Brasília, Brazilpt_BR
dc.contributor.affiliationDepartamento de Química, Pople Computational Chemistry Laboratory, UFS, São Cristóvão, Brazilpt_BR
dc.description.unidadeInstituto de Química (IQ)pt_BR
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