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Use este identificador para citar ou linkar para este item: http://repositorio.unb.br/handle/10482/35922
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dc.contributor.authorCosta, Rogério José da-
dc.contributor.authorCastro, Elton Anderson Santos de-
dc.contributor.authorPoliti, José Roberto dos Santos-
dc.contributor.authorGargano, Ricardo-
dc.contributor.authorMartins, João Batista Lopes-
dc.date.accessioned2019-12-10T11:21:32Z-
dc.date.available2019-12-10T11:21:32Z-
dc.date.issued2019-
dc.identifier.citationCOSTA, Rogério J. et al. Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study. Journal of Molecular Modeling, v. 25, art. 34, 2019. DOI: https://doi.org/10.1007/s00894-018-3894-2.pt_BR
dc.identifier.urihttps://repositorio.unb.br/handle/10482/35922-
dc.language.isoInglêspt_BR
dc.publisherSpringerpt_BR
dc.rightsAcesso Restritopt_BR
dc.titleMethanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite : an ONIOM studypt_BR
dc.typeArtigopt_BR
dc.subject.keywordAdsorçãopt_BR
dc.subject.keywordZeólitaspt_BR
dc.subject.keywordDFTpt_BR
dc.subject.keywordÁlcool - desidrataçãopt_BR
dc.rightsholder© Springer-Verlag GmbH Germany, part of Springer Nature 2019-
dc.identifier.doihttps://doi.org/10.1007/s00894-018-3894-2pt_BR
dc.description.abstract1The search for renewable raw materials less harmful to the environment, such as methanol, ethanol, 1-propanol, and 1-butanol has become attractive. These products are obtained more rapidly and efficiently by specific solid catalysts, mainly the zeolites. The Brønsted acid sites distributed over the sinusoidal and the straight channels are important for the alcohol dehydration reaction that produces widely used chemicals. Therefore, the ONIOMmethod was used to study methanol, ethanol, propanol, and butanol adsorption in H-ZSM-5 zeolite. PM6 and DFT levels were used for the high layer ONIOM, while the low layer was calculated using the UFF force field. DFTwas calculated using the B3LYP global hybrid GGA, M06-2X hybrid meta-GGA, and the hybrid range separated ωB97X-D functionals at 6–31+G(d) basis set. The high layer ONIOM was completely relaxed. The binding energy shows dependence on the relaxed tetrahedra and position of acid site. The Si/Al ratio was also studied.pt_BR
dc.identifier.orcidhttps://orcid.org/0000-0003-1802-912Xpt_BR
dc.description.unidadeInstituto de Química (IQ)pt_BR
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