Enhanced Absorption and Diffusion Properties of Lithium on B,N,V_C-decorated Graphene

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Graphene-based materials are promising for next-generation lithium-ion batteries (LIBs) due to their unique properties.
• Heteroatom doping and defect engineering in graphene are explored to enhance anode performance.
• Understanding the fundamental mechanisms of lithium adsorption and diffusion is crucial for material design.

Purpose of the Study:

• To investigate the effects of boron (B) and nitrogen (N) doping, and carbon vacancies (C-vacancy) on lithium (Li) adsorption and diffusion on graphene.
• To elucidate the role of these modifications in improving the performance of graphene anodes for LIBs.

Main Methods:

• Systematic first-principles calculations were employed to model Li adsorption and diffusion.
• Simulations were performed on graphene layers with varying B/N-doping and C-vacancy configurations.
• Energetic barriers for Li diffusion and binding energies were analyzed.

Main Results:

• The formation of single or double carbon vacancies is critical for effective Li adsorption.
• N-doping facilitates vacancy formation but leads to over-binding and hinders Li diffusion.
• B-doping reduces the energy barrier for Li diffusion by interacting with Li and N electrons.

Conclusions:

• Carbon vacancies are essential for enhancing Li adsorption in graphene anodes.
• B-doping is beneficial for improving Li diffusion kinetics, while N-doping presents challenges.
• These findings provide critical insights for the rational design of advanced graphene-based anode materials for high-performance LIBs.