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A density functional theory insight towards the rational design of ionic liquids for SO2 capture

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Figure

Fig. 2 Inverse of Henry’s Law constants of SO 2 in ILs (1/K H ) at 303 K predicted using the COSMO-RS method.
Fig. 3 Computed binding energies (in absolute value, |BE|) of cation  SO 2
Fig. 7 collects |BE| (according eqn (2)) of IL  SO 2 systems, which has been decomposed as a sum of the ionic pair, cation  SO 2 and anion  SO 2 contributions
Fig. 8 Computed charge over SO 2 (blue), cation (green) and anion (red) according to the ChelpG scheme
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