Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite : an ONIOM study

Costa, Rogério José da; Castro, Elton Anderson Santos de; Politi, José Roberto dos Santos; Gargano, Ricardo; Martins, João Batista Lopes

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Campo DC	Valor	Idioma
dc.contributor.author	Costa, Rogério José da	-
dc.contributor.author	Castro, Elton Anderson Santos de	-
dc.contributor.author	Politi, José Roberto dos Santos	-
dc.contributor.author	Gargano, Ricardo	-
dc.contributor.author	Martins, João Batista Lopes	-
dc.date.accessioned	2019-12-10T11:21:32Z	-
dc.date.available	2019-12-10T11:21:32Z	-
dc.date.issued	2019	-
dc.identifier.citation	COSTA, 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.uri	https://repositorio.unb.br/handle/10482/35922	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Springer	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite : an ONIOM study	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Adsorção	pt_BR
dc.subject.keyword	Zeólitas	pt_BR
dc.subject.keyword	DFT	pt_BR
dc.subject.keyword	Álcool - desidratação	pt_BR
dc.rightsholder	© Springer-Verlag GmbH Germany, part of Springer Nature 2019	-
dc.identifier.doi	https://doi.org/10.1007/s00894-018-3894-2	pt_BR
dc.description.abstract1	The 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.orcid	https://orcid.org/0000-0003-1802-912X	pt_BR
dc.description.unidade	Instituto de Química (IQ)	pt_BR
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