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

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 Mo2C clusters-embedded carbon nanofibers (Mo2C@CNF) is developed. The uniformly dispersed clusters and large specific surface areas of Mo2C@CNF provide numerous nucleation sites for lithium deposition. Mo2C clusters exhibit ultralow nucleation overpotential compared to MoO2, 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 Mo2C@CNF, effectively mitigating the occurrence of dead lithium and enhancing the Coulombic efficiency during prolonged operation. As a result, the Mo2C@CNF composite delivers superior electrochemical performance (>1600 h) at 1 mA cm(-2) and lower nucleation overpotential (13 mV) for lithium plating. The Li/Mo2C@CNF anode coupled with the commercial LiFePO4 cathode exhibits excellent cycling stability (300 cycles at 1 C) and high rate capability at low N/P ratios.