Computer-Assisted Design of Imidazolate-Based Ionic Liquids for Improving Sulfur Dioxide Capture, Carbon Dioxide Capture, and Sulfur Dioxide/Carbon Dioxide Selectivity.

A new strategy involving the computer-assisted design of substituted imidazolate-based ionic liquids (ILs) through tuning the absorption enthalpy as well as the basicity of the ILs to improve SO₂ capture, CO₂ capture, and SO₂/CO₂ selectivity was explored. The best substituted imidazolate-based ILs as absorbents for different applications were first predicted. During absorption, high SO₂ capacities up to ≈5.3 and 2.4 mol [ABSTRACT FROM AUTHOR]