Mechanistic insights on ionic liquid and poly(ionic liquid) solutions for CO2 capture and cycloaddition reactions

Barrulas, Raquel V.; Barão, Rodrigo M.; Bernardes, Carlos E.S.; Zanatta, Marcileia; Corvo, Marta C.

http://hdl.handle.net/10362/183855

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Autores

Barrulas, Raquel V.

Barão, Rodrigo M.

Bernardes, Carlos E.S.

Zanatta, Marcileia

Corvo, Marta C.

Resumo(s)

This study explores the potential of ionic liquids (ILs) and poly(ionic liquid)s (PILs) for CO2 capture and conversion. Using molecular dynamics simulations in DMSO solutions, we found that ILs and PILs exhibit similar CO2 sorption, with the ILs [BMIM][OAc] and [P4,4,4,4][OAc] showing the highest capacities. Bromide-derived PILs enhance aqueous sorption through cage formation, unlike ILs. We also examined the catalytic efficiency of PILs P[VBA]Cl and P[VBP]Cl, and IL [BA]Cl in CO2 cycloaddition reactions. DMSO decreases IL catalytic activity but improves P[VBA]Cl's performance. These findings suggest that higher CO2 sorption in ILs does not always correlate with better catalytic results. In conclusion, IL and PIL solutions in DMSO demonstrate significant potential for the effective modulation of material properties.

Descrição

Funding Information: This research was funded by National Funds through FCT – Portuguese Foundation for Science and Technology, through projects LA/P/0037/2020 (https://doi.org/10.54499/LA/P/0037/2020), UIDP/50025/2020 (https://doi.org/10.54499/UIDP/50025/2020) and UIDB/50025/2020 (https://doi.org/10.54499/UIDB/50025/2020) of the Associate Laboratory Institute of Nanostructures, Nanomodelling and Nanofabrication-i3N. Through projects: UIDP/00100/2020 (https://doi.org/10.54499/UIDP/00100/2020) and UIDB/00100/2020 (https://doi.org/10.54499/UIDB/00100/2020) of the Centro de Química Estrutural. Institute of Molecular Sciences is an Associate Laboratory funded by FCT through project LA/P/0056/2020 (https://doi.org/10.54499/LA/P/0056/2020). Also, through projects: PTDC/QUI-QFI/31508/2017, PTNMR-ROTEIRO/0031/2013 and PINFRA/22161/2016, co-financed by ERDF through COMPETE 2020, PT2020, POCI and PORL and FCT through PIDDAC (POCI-01–0145-FEDER-007688, POCI-01–0145-FEDER-007265). Generalitat Valenciana is gratefully acknowledged for funding for infrastructure (IDIFEDER/2021/029), GenT (CIDEGENT 2018/036) and Santiago Grisolía Programme (CIGRIS/2021/075). R.V.B. acknowledges FCT for the SFRH/BD/150662/2020 PhD fellowship (https://doi.org/10.54499/SFRH/BD/150662/2020). M.C.C. acknowledges FCT for the researcher contracts 2021.03255.CEECIND (https://doi.org/10.54499/2021.03255.CEECIND/CP1657/CT0014) and CEECIND/08064/2023. M.Z. acknowledges funding from the “la Caixa” Foundation (ID 100010434) for the LCF/BQ/PR24/12050016 fellowship. C.E.S.B. also acknowledges FCT for project 2021.03239.CEECIND (https://doi.org/10.54499/2021.03239.CEECIND/CP1650/CT0003). Publisher Copyright: © 2025

Palavras-chave

Catalysis Cation/anion properties CO capture Ionic liquids Poly(ionic liquid)s Chemical Engineering (miscellaneous) Environmental Science (miscellaneous) Energy (miscellaneous)