Theoretical Study on CO₂/SO₂ Absorption Using N- Alkylethylenediaminium Protic Ionic Liquid

Abstract:

The protic ionic liquids (PILs) comprising with N-2-ethylhexylethylenediaminium cation (HEtHex⁺) and bis (trifluoromethanesulfonate) imide anion (TFSA^-) forming [HEtHex][TFSA] which has two amines in the polar group and available to absorbs acid gases such as CO₂ and SO₂. In order to study the CO₂/SO₂ absorption mechanism of [HEtHex][TFSA], the stable configurations of [HEtHex][TFSA]-nCO₂ (n=1, 2, 3, 4) and [HEtHex][TFSA]-nSO₂ (n=1, 2, 4, 6) are investigated using the density functional theory at the M06-2X/6-311G (d, p) level, then the interaction energy, molecular vibration frequency, second-order perturbation energy, electron density and Laplace value are calculated and analysed for the most stable configurations. The results show that N–H^...O type weak or medium hydrogen bonding are mainly formed between [HEtHex][TFSA] and CO₂/SO₂ molecules. The hydrogen bonding interaction is stronger for [HEtHex][TFSA]-nSO₂ comparing with [HEtHex][TFSA]-nCO₂ and increases with increasing the number of CO₂/SO₂ molecules.

• Periodical: Engineering Innovations (Volume 5)
• Pages: 49-62
• DOI: https://doi.org/10.4028/p-7040un
• Online since: April 2023
• Authors: Hui Huang, Er Hua*
• Keywords: CO₂, Density Functional Theory, Ethylenediaminium Protic Ionic Liquid, Hydrogen Bonding, SO₂

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