Screening of ionic liquids as sustainable greener solvents for the capture of greenhouse gases using COSMO-RS approach: Computational study

As the world's population, urbanization, and industrialization grow, so does the production of greenhouse gases (GHGs). Considering the harmful impact of these gases on the environment and livelihood, capturing them is necessary to reduce their levels in the atmosphere. Conventional solvents for capturing greenhouse gases, mainly CO₂, CH₄, and N₂O, are toxic, expensive, and result in the generation of additional waste. To overcome these limitations, Ionic liquids (ILs), a class of “green solvents,” are a sustainable alternative for greenhouse gas capture because of their excellent properties. The only restriction is that screening for millions of ILs is time-consuming and inconvenient. Conductor-like screening model for real solvents (COSMO-RS) is an efficient technique to prescreen ILs. This study outlines eight cations and thirty anions, forming 240 ILs combinations for each GHGs CO₂, CH₄, and N₂O. All in total, 720 ILs combinations were screened. COSMO-RS results suggest that phosphonium, choline, and ammonium cations, electronegative and food-grade anions such as [F⁻], [SO₄²⁻], [Gly], [Lys] will be suitable for capturing greenhouse gases.