The ability of the superalkali Li3F2to 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 CO2addition to the Li3F2superalkali. The stability of Li3F2/CO2is explained by high binding energy, charge flows, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. The selectivity of Li3F2towards CO2has 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 Li3F2for N2.

Reduction of carbon dioxide with a superalkali

Meloni, Giovanni
2017-01-01

Abstract

The ability of the superalkali Li3F2to 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 CO2addition to the Li3F2superalkali. The stability of Li3F2/CO2is explained by high binding energy, charge flows, and the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap. The selectivity of Li3F2towards CO2has 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 Li3F2for N2.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11697/120372
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