Biphenylene and Phagraphene as Lithium Ion Battery Anode Materials

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Graphene-based materials are extensively researched for lithium-ion battery anodes.
• Developing novel 2D materials with enhanced lithium storage properties is crucial for next-generation batteries.

Purpose of the Study:

• To investigate the lithium ion storage capacity of biphenylene (BP) and phagraphene (PhG) membranes.
• To compare their performance against traditional materials like graphene.
• To assess the structural stability and ion mobility within these novel membranes.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Analysis of lithium ion adsorption and diffusion on BP and PhG surfaces.
• Evaluation of volume expansion upon lithium insertion in BP.

Main Results:

• Both BP and PhG membranes demonstrate higher lithium storage capacities than graphene, achieving Li₂C₆ and Li_1.5C₆ compared to LiC₆.
• Lithium ions exhibit high mobility and weaker interactions with BP and PhG membranes.
• Biphenylene membrane shows an 11% volume expansion upon lithium insertion, comparable to graphite.

Conclusions:

• Biphenylene and phagraphene are promising 2D materials for high-performance lithium-ion battery anodes.
• Their unique structural and electronic properties facilitate efficient lithium storage and transport.
• These membranes offer a viable alternative to current anode materials, potentially improving battery energy density and cycle life.