Título :	Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite : an ONIOM study
Autor :	Costa, Rogério José da Castro, Elton Anderson Santos de Politi, José Roberto dos Santos Gargano, Ricardo Martins, João Batista Lopes
metadata.dc.identifier.orcid:	https://orcid.org/0000-0003-1802-912X
Assunto::	Adsorção Zeólitas DFT Álcool - desidratação
Fecha de publicación :	2019
Editorial :	Springer
Citación :	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.
Abstract:	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.
metadata.dc.description.unidade:	Instituto de Química (IQ)
DOI:	https://doi.org/10.1007/s00894-018-3894-2
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