e-ISSN: 1572-882X

Project code: CTQ2016-75016-R

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

Record's date: 2023-02-23

Papper version: info:eu-repo/semantics/acceptedVersion

Licence document URL: http://repositori.urv.cat/ca/proteccio-de-dades/

Papper original source: Cellulose. 28 (1): 359-375

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

Acronym: ECO2VALCAT

Publication Type: Journal Publications

Author, as appears in the article.: El Ouahabi MS; Yeamin MB; Rivas R; El Guemmout F; Reguero M; Masdeu-Bultó AM; Aghmiz A

Department: Química Física i Inorgànica

URV's Author/s: Masdeu Bultó, Anna Maria / Reguero de la Poza, Maria del Mar / Rivas Del Valle, Raquel

Abstract: © 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.]

Thematic Areas: 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

licence for use: https://creativecommons.org/licenses/by/3.0/es/

ISSN: 0969-0239

Author's mail: mar.reguero@urv.cat annamaria.masdeu@urv.cat raquel.rivas@urv.cat raquel.rivas@urv.cat

Author identifier: 0000-0001-9668-8265 0000-0001-7938-3902 0000-0002-2007-7481 0000-0002-2007-7481

Link to the original source: https://www.springerprofessional.de/en/lignocellulosic-residues-as-catalysts-for-co2-fixation-complemen/18494140

Funding program: PROGRAMA ESTATAL DE INVESTIGACIÓN, DESARROLLO E INNOVACIÓN ORIENTADA A LOS RETOS DE LA SOCIEDAD

Article's DOI: 10.1007/s10570-020-03522-x

Entity: Universitat Rovira i Virgili

Journal publication year: 2021

Funding program action: VALORIZACION EFICIENTE DE CO2 A COMBUSTIBLES Y COMPUESTOS DE ALTO VALOR AÑADIDO MEDIANTE CATALISIS HOMOGENEA Y NANO-CATALISIS