Abstract
A possibility to use the Co(II) and Mn(II) metal-organic frameworks (MOFs) with ferrocenyl-phosphinic ligands for storage of lithium cations is analyzed quantum chemically. Ferrocenyl (Fc) moieties are regarded as the most probable site of Li+ location. The effect of phosphinate group on the Li-Fc interaction energies has been evaluated. Similarly to the case of unsubstituted Fc, the most energetically advantageous position of Li+ for ferrocenyl-phosphinic acid is found near cyclopentadienyl ring. For the binuclear models of MOFs Li+-MOFs interaction energies have been estimated. It is shown that reduced Mn(I) and Co(I) MOFs can accommodate one lithium per one Mn or Co ion without destruction, that opens the perspective of using the MOFs under study as electrode materials in LIBs.
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