Reduction of carbon dioxide with a superalkali

Abstract

The ability of the superalkali Li₃F₂ to reduce (electron transfer) carbon dioxide (CO₂) 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 CO₂ addition to the Li₃F₂ superalkali. The stability of Li₃F₂/CO₂ is explained by high binding energy, charge flows, and the highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap. The selectivity of Li₃F₂ towards CO₂ has also been computed by performing the same calculations for the most abundant atmospheric gas molecule N₂. These results show a very small chemical affinity of Li₃F₂ for N₂.