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<p>Given the high CO₂ content typically present in waste-derived hydrogen streams, this study investigates the solubility behavior of CO₂ and H₂ in imidazolium-based ionic liquids ([EMIm][HSO₄], [EMIm][Cl], and [EMIm][TFSI]) and polyethylene glycol (PEG 200) under ambient conditions. Among the tested systems, [EMIm][HSO₄] exhibited the highest CO₂ solubility (0.0553 mol/mol), attributed to strong hydrogen bonding and electrostatic interactions between CO₂ and the [HSO₄]⁻ anion. Density functional theory (DFT) analysis further confirmed that [HSO₄]⁻ forms the most stable interaction with CO₂, promoting partial cation–anion separation and enhancing CO₂ binding. The addition of PEG 200 improved CO₂ solubility to 0.0671 mol/mol by reducing viscosity and facilitating diffusion, while maintaining solvent stability. Conversely, H₂ solubility remained minimal across all systems, with the lowest value observed in [EMIm][TFSI] (7.59 × 10⁻<sup>3</sup> mol/mol), confirming excellent CO₂/H₂ selectivity. These findings highlight that the combination of [EMIm]-based ILs and PEG offers a tunable, low-volatility solvent system with enhanced CO₂ absorption capacity, suitable for applications in CO₂ capture and hydrogen purification.</p>

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Hydrogen separation from carbon dioxide using [EMIm]-based ionic liquid solvents

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月12日

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  • Antonius Indarto,
  • Haryo Pandu Winoto,
  • Tanti Sofia Rosyid,
  • Muhammad Naufaal Daffa Realdi,
  • Irwan Kurnia,
  • Mabelle Budi Sekarwangi

摘要

Given the high CO₂ content typically present in waste-derived hydrogen streams, this study investigates the solubility behavior of CO₂ and H₂ in imidazolium-based ionic liquids ([EMIm][HSO₄], [EMIm][Cl], and [EMIm][TFSI]) and polyethylene glycol (PEG 200) under ambient conditions. Among the tested systems, [EMIm][HSO₄] exhibited the highest CO₂ solubility (0.0553 mol/mol), attributed to strong hydrogen bonding and electrostatic interactions between CO₂ and the [HSO₄]⁻ anion. Density functional theory (DFT) analysis further confirmed that [HSO₄]⁻ forms the most stable interaction with CO₂, promoting partial cation–anion separation and enhancing CO₂ binding. The addition of PEG 200 improved CO₂ solubility to 0.0671 mol/mol by reducing viscosity and facilitating diffusion, while maintaining solvent stability. Conversely, H₂ solubility remained minimal across all systems, with the lowest value observed in [EMIm][TFSI] (7.59 × 10⁻3 mol/mol), confirming excellent CO₂/H₂ selectivity. These findings highlight that the combination of [EMIm]-based ILs and PEG offers a tunable, low-volatility solvent system with enhanced CO₂ absorption capacity, suitable for applications in CO₂ capture and hydrogen purification.