Reduction of sulfur dioxide using superalkalis: A theoretical perspective

Abstract Sulfur dioxide (SO2) is considered to be one of the major air pollutants. It causes damages to the environment and human health. Thus, removal of sulfur dioxide from the atmosphere is a necessary task. Herein, we report a systematic study on the reduction of SO2 using three typical superalkalis, FLi2, OLi3 and NLi4 at density functional theory level. The interaction between superalkali (SA) molecules and sulfur dioxide leads to the formation of SA-SO2 complexes. High binding energy values dictate the stability of the formed complexes. Accumulation of negative charge on SO2 molecule in the SA-SO2 complexes indicates that sulfur dioxide can be reduced with the aforesaid superalkalis. We have also observed that the size of the superalkalis plays more important role than their ionization energies in the reduction of sulfur dioxide.