e-ISSN: 1572-882X

Código de proyecto: CTQ2016-75016-R

Palabras clave: Propylene-oxide Lignocellulosic materials Epoxides Dft calculations Cycloaddition Cyclic carbonates Conversion Co2 Chemical fixation Carbonates Carbon-dioxide Carbon dioxide Biomass Base catalysts

Fecha de alta del registro: 2023-02-23

Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion

URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/

Referencia al articulo segun fuente origial: Cellulose. 28 (1): 359-375

Referencia de l'ítem segons les normes APA: El Ouahabi MS; Yeamin MB; Rivas R; El Guemmout F; Reguero M; Masdeu-Bultó AM; Aghmiz A (2021). Lignocellulosic residues as catalysts for CO2 fixation: complementary experimental and computational approaches. Cellulose, 28(1), 359-375. DOI: 10.1007/s10570-020-03522-x

Acrónimo: ECO2VALCAT

Tipo de publicación: Journal Publications

Autor según el artículo: El Ouahabi MS; Yeamin MB; Rivas R; El Guemmout F; Reguero M; Masdeu-Bultó AM; Aghmiz A

Departamento: Química Física i Inorgànica

Autor/es de la URV: Masdeu Bultó, Anna Maria / Reguero de la Poza, Maria del Mar / Rivas Del Valle, Raquel

Resumen: © 2020, Springer Nature B.V. Abstract: Lignocellulosic wastes obtained from vegetal residues in combination with nucleophiles were used as catalysts for carbon dioxide fixation in epoxides to form cyclic carbonates. An adequate combination of the residue and the nucleophile was essential to obtain active catalytic systems. The best binary systems were formed by olive bones, grape waste, date pit and corn leaves husk residues with tetrabutylammonium bromide (TBAB). High conversions in the cycloaddition of CO2 to propylene oxide (76–84%) and 1,2-epoxyhexane (68–79%) were achieved at very low nucleophile loading (0.47 mol % respect to the substrate) under mild conditions (95 °C and 10 atm of CO2). The vegetal wastes were stable under catalytic conditions and could be recycled after adequately supporting the nucleophile TBAB in silica gel. The mechanistic computational study carried out with Density Functional Theory calculations on model catalysts describes the contribution of individual lignin and cellulosic components to the experimental substrate conversion into cyclic carbonate. The energy barriers obtained and the experimental data suggest that the contribution of lignin to the total catalytic activity (barrier energy of 9.9 kcal/mol) may be more important than the contribution of cellulose (energy barrier 11.9 kcal/mol). Graphic abstract: [Figure not available: see fulltext.]

Áreas temáticas: Zootecnia / recursos pesqueiros Química Polymers and plastics Polymer science Odontología Medicina ii Materials science, textiles Materials science, paper & wood Materiais Interdisciplinar Farmacia Engenharias iv Engenharias iii Engenharias ii Engenharias i Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Biotecnología Biodiversidade Astronomia / física

Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 0969-0239

Direcció de correo del autor: mar.reguero@urv.cat annamaria.masdeu@urv.cat raquel.rivas@urv.cat raquel.rivas@urv.cat

Identificador del autor: 0000-0001-9668-8265 0000-0001-7938-3902 0000-0002-2007-7481 0000-0002-2007-7481

Enlace a la fuente original: https://www.springerprofessional.de/en/lignocellulosic-residues-as-catalysts-for-co2-fixation-complemen/18494140

Programa de financiación: PROGRAMA ESTATAL DE INVESTIGACIÓN, DESARROLLO E INNOVACIÓN ORIENTADA A LOS RETOS DE LA SOCIEDAD

DOI del artículo: 10.1007/s10570-020-03522-x

Entidad: Universitat Rovira i Virgili

Año de publicación de la revista: 2021

Acción del progama de financiación: VALORIZACION EFICIENTE DE CO2 A COMBUSTIBLES Y COMPUESTOS DE ALTO VALOR AÑADIDO MEDIANTE CATALISIS HOMOGENEA Y NANO-CATALISIS