Unveiling the mechanisms of carboxylic acid esterification on acid zeolites for biomass-to-energy: A review of the catalytic process through experimental and computational studies

• Autores: Gomes, Glaucio José; Zalazar, Maria Fernanda; Carvalho Padilha, Janine; Budke Costa, Michelle; Bazzi, Claudio Leones; Arroyo, Pedro Augusto
• Año de publicación: 2024
• Idioma: inglés
• Tipo de recurso: artículo
• Materia: COMPUTATIONAL CATALYSIS; CONFINEMENT EFFECTS; ESTERIFICATION; IN SITU AND OPERANDO IR; SOLID ACID CATALYST; THEORETICAL CALCULATIONS
• Institución: Consejo Nacional de Investigaciones Científicas y Técnicas

In recent years, there has been significant interest from industrial and academic areas in the esterification of carboxylic acids catalyzed by acidic zeolites, as it represents a sustainable and economically viable approach to producing a wide range of high-value-added products. However, there is a lack of comprehensive reviews that address the intricate reaction mechanisms occurring at the catalyst interface at both the experimental and atomistic levels. Therefore, in this review, we provide an overview of the esterification reaction on acidic zeolites based on experimental and theoretical studies. The combination of infrared spectroscopy with atomistic calculations and experimental strategies using modulation excitation spectroscopy techniques combined with phase-sensitive detection is presented as an approach to detecting short-lived intermediates at the interface of zeolitic frameworks under realistic reaction conditions. To achieve this goal, this review has been divided into four sections: The first is a brief introduction highlighting the distinctive features of this review. The second addresses questions about the topology and activity of different zeolitic systems, since these properties are closely correlated in the esterification process. The third section deals with the mechanisms proposed in the literature. The fourth section presents advances in IR techniques and theoretical calculations that can be applied to gain new insights into reaction mechanisms. Finally, this review concludes with a subtle approach, highlighting the main aspects and perspectives of combining experimental and theoretical techniques to elucidate different reaction mechanisms in zeolitic systems.
Fil: Gomes, Glaucio José. 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. Universidade Estadual de Maringá; . Universidade Federal Da Integração Latino-Americana; Brasil
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
Fil: Carvalho Padilha, Janine. Universidade Federal Da Integração Latino-Americana; Brasil
Fil: Budke Costa, Michelle. Universidade Tecnologia Federal do Parana; Brasil
Fil: Bazzi, Claudio Leones. Universidade Tecnologia Federal do Parana; Brasil
Fil: Arroyo, Pedro Augusto. Universidade Estadual de Maringá;