Ni activated Mo₂C by regulating the interfacial electronic structure for highly efficient lithium-ion storage.

Area of Science:

• Materials Science
• Electrochemistry
• Nanotechnology

Background:

• Optimizing electrode materials is crucial for enhancing lithium-ion battery (LIB) performance.
• Regulating electronic structure improves ion/electron kinetics in LIB electrode materials.

Purpose of the Study:

• To demonstrate an effective approach for creating Ni/Mo2C hybrid nanoparticles embedded in porous nitrogen-doped carbon nanofibers (Ni/Mo2C/NC).
• To investigate the role of electronic structure regulation in improving the kinetics of electrode materials for LIBs.

Main Methods:

• Synthesis of Ni/Mo2C hybrid nanoparticles within porous nitrogen-doped carbon nanofibers.
• Density functional theory (DFT) calculations to analyze electronic structure and interfacial properties.
• Electrochemical testing to evaluate high-rate capability and cyclic performance.

Main Results:

• DFT calculations revealed that Ni activates the Ni/Mo2C interface by regulating electronic structure, enhancing electron/Li-ion diffusion.
• An interfacial electric field formed in Ni/Mo2C improves conductivity, reduces Li adsorption energy, and lowers the Li+ diffusion barrier.
• The Ni/Mo2C/NC material exhibited excellent high-rate capability (344.1 mA h g-1 at 10 A g-1) and superior cyclic stability (412.7 mA h g-1 after 1800 cycles at 2 A g-1).

Conclusions:

• Assembling hybrid materials with regulated electronic structures is vital for designing advanced LIB electrode materials.
• The study provides new insights and guidance for developing novel electrode materials for high-performance LIBs.