Mostrar el registro sencillo del ítem
dc.contributor.author
Gomes, Glaucio José
dc.contributor.author
Zalazar, Maria Fernanda
dc.contributor.author
Arroyo, Pedro Augusto
dc.contributor.author
Scremin, Fernando R.
dc.contributor.author
Costa, Michelle Budke
dc.contributor.author
Bittencourt, Paulo R. S.
dc.contributor.author
Lindino, Cleber A.
dc.contributor.author
Peruchena, Nelida Maria
dc.date.available
2021-06-01T15:05:44Z
dc.date.issued
2019-03
dc.identifier.citation
Gomes, Glaucio José; Zalazar, Maria Fernanda; Arroyo, Pedro Augusto; Scremin, Fernando R.; Costa, Michelle Budke; et al.; Molecular-level Understanding of the Rate-determining Step in Esterification Reactions Catalyzed by H-ZSM-5 Zeolite. An Experimental and Theoretical Study; Wiley Blackwell Publishing, Inc; ChemistrySelect; 4; 11; 3-2019; 3031-3041
dc.identifier.issn
2365-6549
dc.identifier.uri
http://hdl.handle.net/11336/132904
dc.description.abstract
Transformation of biomass into renewable energy products is currently one of the most promising technologies for dropping dependence on fossil fuels. Biodiesel production may improve with the use of heterogeneous catalysts, such as zeolites. In this work, computational calculations in conjunction with thermal analysis (TGA), evolved gases analysis (EGA) and IR spectroscopic studies were used in order to obtain a more detailed information on the adsorption mechanism involved in the rate-determining step of esterification reactions inside the H-ZSM-5 zeolite. ATR-FTIR spectra showed a molecular adsorption of MeOH and acetic acid (AcOH) on the H-ZSM-5 surface, IR spectrum of AcOH showed perturbations in the region of the bands relative to the carbonyl group C=O, indicating molecular interactions by the adsorption processes, as predicted by theoretical calculations. Adsorption of a single molecule of AcOH by C=O in a single adsorption step followed by coadsorption of MeOH is more stable than adsorption involving the zeolite proton sharing, however energies values suggested competitiveness between both mechanisms. Interactions between the adsorbed molecules and the lattice structure are crucial in controlling the adsorption observed experimentally.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley Blackwell Publishing, Inc
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
COMPUTATIONAL CATALYSIS
dc.subject
DENSITY FUNCTIONAL THEORY
dc.subject
GREEN CHEMISTRY
dc.subject
SURFACE CHEMISTRY
dc.subject
VIBRATIONAL SPECTROSCOPY
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Molecular-level Understanding of the Rate-determining Step in Esterification Reactions Catalyzed by H-ZSM-5 Zeolite. An Experimental and Theoretical Study
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-04-24T17:58:23Z
dc.journal.volume
4
dc.journal.number
11
dc.journal.pagination
3031-3041
dc.journal.pais
Alemania
dc.description.fil
Fil: Gomes, Glaucio José. UNIVERSIDADE ESTADUAL DE MARINGÁ (UEM); . Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Zalazar, Maria Fernanda. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.description.fil
Fil: Arroyo, Pedro Augusto. UNIVERSIDADE ESTADUAL DE MARINGÁ (UEM);
dc.description.fil
Fil: Scremin, Fernando R.. Universidade Tecnologia Federal Do Parana.; Brasil
dc.description.fil
Fil: Costa, Michelle Budke. Universidade Tecnologia Federal Do Parana.; Brasil
dc.description.fil
Fil: Bittencourt, Paulo R. S.. Universidade Tecnologia Federal Do Parana.; Brasil
dc.description.fil
Fil: Lindino, Cleber A.. Universidade Estadual do Oeste do Pará; Brasil
dc.description.fil
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina
dc.journal.title
ChemistrySelect
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/slct.201900689
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/slct.201900689
Archivos asociados