Lithiophilic Mo2C Clusters‐Embedded Carbon Nanofibers for High Energy Density Lithium Metal Batteries

Abstract Lithium metal anodes are widely regarded as the ideal candidate for the next generation of high‐energy‐density lithium batteries. Here, a 3D host made of lithiophilic Mo 2 C clusters‐embedded carbon nanofibers (Mo 2 C@CNF) is developed. The uniformly dispersed clusters and large specific surface areas of Mo 2 C@CNF provide numerous nucleation sites for lithium deposition. Mo 2 C clusters exhibit ultralow nucleation overpotential compared to MoO 2 , which is also supported by density functional theory calculations. Furthermore, the transition metal element serves as a catalyst for the formation of a stable and robust solid electrolyte interphase layer containing LiF on Mo 2 C@CNF, effectively mitigating the occurrence of dead lithium and enhancing the Coulombic efficiency during prolonged operation. As a result, the Mo 2 C@CNF composite delivers superior electrochemical performance (>1600 h) at 1 mA cm −2 and lower nucleation overpotential (13 mV) for lithium plating. The Li/Mo 2 C@CNF anode coupled with the commercial LiFePO 4 cathode exhibits excellent cycling stability (300 cycles at 1 C) and high rate capability at low N/P ratios.