The reduction capability of the superalkali Li3F2 towards CO2 and N2 via electron transfer is presented. The CBS-QB3 composite method is employed to obtain reliable information on the energetics along with optimized geometries of the investigated species. For the CO2 reduction, the potential energy surface for the interaction between CO2 and Li3F2 has been scanned at the B3LYP/6-311G** level of theory. For the N2 reduction the subsequent addition of Li3F2 units has been investigated. The stability of Li3F2/CO2 is explained by binding energy, charge flows, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. These results show a strong affinity of Li3F2 for CO2 compare to the N2. The activation of N2 with multiple superalkali Li3F2 units was also studied. The (Li3F2)nN2 clusters (n = 1 - 6) were optimized at B3LYP/CBSB7 level of theory and n = 1 – 4 were also optimized using the CBS-QB3 composite method to get reliable energy information. The complete dissociation of N2 is achieved upon the addition of six superalkali units and is confirmed through visualized molecular orbitals and bond order calculations.

Reduction of CO2 and N2 using the Li3F2 superalkali

255th National Meeting (2018)

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