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

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

doi:10.1016/j.ccst.2025.100390

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

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

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

10 Citations (Scopus)

22 Downloads (Pure)

Abstract

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 [P_4,4,4,4][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.

Original language	English
Article number	100390
Journal	Carbon Capture Science and Technology
Volume	15
DOIs	https://doi.org/10.1016/j.ccst.2025.100390
Publication status	Published - Jun 2025

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

SDG 13 Climate Action

Keywords

Catalysis
Cation/anion properties
CO capture
Ionic liquids
Poly(ionic liquid)s

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Cite this

@article{d42392ba98c844a494b1544670173c3b,

title = "Mechanistic insights on ionic liquid and poly(ionic liquid) solutions for CO2 capture and cycloaddition reactions",

abstract = "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.",

keywords = "Catalysis, Cation/anion properties, CO capture, Ionic liquids, Poly(ionic liquid)s",

author = "Barrulas, \{Raquel V.\} and Bar{\~a}o, \{Rodrigo M.\} and Bernardes, \{Carlos E.S.\} and Marcileia Zanatta and Corvo, \{Marta C.\}",

note = "Publisher Copyright: {\textcopyright} 2025",

year = "2025",

month = jun,

doi = "10.1016/j.ccst.2025.100390",

language = "English",

volume = "15",

journal = "Carbon Capture Science and Technology",

issn = "2772-6568",

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TY - JOUR

T1 - Mechanistic insights on ionic liquid and poly(ionic liquid) solutions for CO2 capture and cycloaddition reactions

AU - Barrulas, Raquel V.

AU - Barão, Rodrigo M.

AU - Bernardes, Carlos E.S.

AU - Zanatta, Marcileia

AU - Corvo, Marta C.

PY - 2025/6

Y1 - 2025/6

N2 - 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.

AB - 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.

KW - Catalysis

KW - Cation/anion properties

KW - CO capture

KW - Ionic liquids

KW - Poly(ionic liquid)s

UR - https://www.scopus.com/pages/publications/85219244085

U2 - 10.1016/j.ccst.2025.100390

DO - 10.1016/j.ccst.2025.100390

M3 - Article

AN - SCOPUS:85219244085

SN - 2772-6568

VL - 15

JO - Carbon Capture Science and Technology

JF - Carbon Capture Science and Technology

M1 - 100390

ER -