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.

量子化学分析了将Co（II）和Mn（II）金属有机骨架（MOF）与二茂铁基次膦配体一起使用来存储锂阳离子的可能性。二茂铁基（Fc）部分被认为是Li +位置最可能的位点。已经评估了次膦酸酯基对Li-Fc相互作用能的影响。类似于未取代的Fc的情况，在环戊二烯基环附近发现了Li +对二茂铁基次膦酸最有利的位置。对于MOF的双核模型，已经估计了Li + -MOF的相互作用能。结果表明，还原的Mn（I）和Co（I）MOF可以容纳一个锂/一个Mn或Co离子而不会被破坏，这为将研究中的MOF用作LIB的电极材料开辟了前景。