Evento
Estudio DFT del mecanismo de reacción de la esterificación de ácido levulínico con metanol catalizada por la zeolita H-Beta
Romero, Gonzalo David
; Esquenazi, Eduardo Nicolás; Gomes, Glaucio José; Peruchena, Nelida Maria
; Zalazar, Maria Fernanda
Tipo del evento:
Congreso
Nombre del evento:
22° Congresso Brasileiro de Catálise
Fecha del evento:
25/09/2023
Institución Organizadora:
Sociedade Brasileira de Catálise;
Universidad Federal de Río Grande del Sur. Instituto de Química;
Título de la revista:
22° Congresso Brasileiro de Catálise
Editorial:
Sociedade Brasileira de Catálise
Idioma:
Español
Clasificación temática:
Resumen
The esterification of levulinic acid to levulinate esters by heterogeneous acid catalysis is a promising chemical route for the sustainable production of high value-added products. In this work, a DFT study of the mechanism for this reaction was carried out using H-Beta zeolite as catalyst. The elementary steps of the reaction, such as acid adsorption and alcohol coadsorption, were identified and the associated transition states and intermediates were determined. The energy profile throughout the reaction was obtained and the energies associated with each step were found. Theoretical calculations revealed stable structures and a viable pathway for the formation of levulinate ester, where the rate-determining step is the formation of a tetrahedral intermediate via a TS involving hydrogen transfer from methanol to levulinic acid.
Palabras clave:
SOLID ACID CATALYST
,
DENSITY FUNCTIONAL THEORY
,
REACTION MECHANISM
Archivos asociados
Licencia
Identificadores
Colecciones
Eventos(IQUIBA-NEA)
Eventos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Eventos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Citación
Estudio DFT del mecanismo de reacción de la esterificación de ácido levulínico con metanol catalizada por la zeolita H-Beta; 22° Congresso Brasileiro de Catálise; Brasil; 2023; 1-2
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