Isostructural dual-ligand-based MOFs with different metal centers in response to diverse capacity lithium-ion battery anode

Metal-organic frameworks (MOFs) have become one of the most promising active materials in lithium-ion batteries (LIBs) due to their designable molecular architecture and tunable functionality. Herein, we report a series of isostructural three-dimensional MOFs of divalent Mn (1), Co (2) and Zn (3), [MII2(H2O)2(4,4′-bipy)(mal)2]n as anode materials for LIBs. The MOFs can be prepared within a few minutes using a facile microwave-heating technique. Investigations on electrochemical properties and performance as active materials for LIBs anodes showed that Co-MOF 2 has higher efficiency than the Mn and Zn congeners, with an excellent specific capacity of 732 mAh/g after 200 cycles, which is distinguished electrochemical performance in specific capacity and rate cycle performance over the previous MOF-based materials. First-principles computations revealed the importance of the metal center of MOFs on the Li-ion batteries performance since it is involved in the Li diffusion mechanism.