Towards the intercalation of Li cations to the Co(II) and Mn(II) ferrocenyl-phosphinic MOFs

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. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The study demonstrates the potential of using Co(II) and Mn(II) metal-organic frameworks with ferrocenyl-phosphinic ligands for storing lithium cations, which could be promising electrode materials for LIBs. The most energetically advantageous location for lithium ions is found to be near the ferrocenyl moiety.