Abstract
A systematic density functional theory (DFT) analysis has been carried out to obtain information at the molecular level on the key parameters related to efficient SO2 capture by ionic liquids (ILs). A set of 55 ILs, for which high gas solubility is expected, has been selected. SO2 solubility of ILs was firstly predicted based on the COSMO-RS (Conductor-like Screening Model for Real Solvents) method, which provides a good prediction of gas solubility data in ILs without prior experimental knowledge of the compounds' features. Then, interactions between SO2 and ILs were deeply analyzed through DFT simulations. This work provides valuable information about required factors at the molecular level to provide high SO2 solubility in ILs, which is crucial for further implementation of these materials in the future. In our opinion, systematic research on ILs for SO2 capture increases our knowledge about those factors which could be controlled at the molecular level, providing an approach for the rational design of task-specific ILs.
Highlights
Air pollution is attracting increasing attention throughout the world
Paper is divided into three parts: (i) we selected a set of ionic liquids (ILs) which should provide high efficiency for SO2 capture
A screening of a large number of ILs via the COSMO-RS method was done; (ii) binding energies between SO2 and ILs were analyzed intensely through density functional theory (DFT) simulations for a set of 55 ILs, which provided high efficiency in SO2 capture according to the COSMO-RS method; (iii) intermolecular interaction for some representative ILs were deeply studied through the AIM theory aimed at obtaining some information on the SO2 adsorption mechanism at the molecular level
Summary
Air pollution is attracting increasing attention throughout the world. Among the main air pollutants, sulfur dioxide (SO2), which is mainly emitted through the combustion of fossil based fuels, is causing serious harm to the environment and human health. At the same time, SO2 is a useful source of many intermediates in chemical synthesis. As a matter of fact, there is general interest in the design and improvement of methods for SO2 capture. Among the main air pollutants, sulfur dioxide (SO2), which is mainly emitted through the combustion of fossil based fuels, is causing serious harm to the environment and human health.. An effective method based on flue gas desulfurization (FGD) needs a large amount of water and subsequent treatment of the consequent waste, in order to prevent excessive amounts of calcium sulphate that lead to secondary pollution in the environment. Other methods, such as amine scrubbing, are affected by solvent loss and degradation due to the low volatility and stability of amine solutions.
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