Reduction of carbon dioxide with a superalkali.

The ability of the superalkali LiF to reduce (electron transfer) carbon dioxide (CO) is presented. The CBS-QB3 composite method is employed to obtain reliable information on the geometries and energetics of the investigated species. Transition states and minima were located by scanning the potential energy surface for CO addition to the LiF superalkali. The stability of LiF/CO is explained by high binding energy, charge flows, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. The selectivity of LiF towards CO has also been computed by performing the same calculations for the most abundant atmospheric gas molecule N. These results show a very small chemical affinity of LiF for N.