Borophene's tryst with stability: exploring 2D hydrogen boride as an electrode for rechargeable batteries

Area of Science:

• Materials Science
• Chemistry
• Physics

Background:

• Graphene and borophene are significant two-dimensional (2D) materials.
• Borophene's stability issues necessitate solutions like hydrogenation, forming 2D hydrogen boride (borophane).
• Experimental realization of 2D hydrogen boride has recently been achieved.

Purpose of the Study:

• To investigate the potential of 2D hydrogen boride as an anode material for lithium-ion and sodium-ion batteries.
• To computationally assess ion adsorption, diffusion pathways, specific capacities, and average voltages.
• To determine the suitability of 2D hydrogen boride for next-generation energy storage.

Main Methods:

• Utilized first-principles density functional theory (DFT) calculations.
• Computed ion (Li/Na) adsorption energies and diffusion barriers.
• Calculated theoretical specific capacities and average voltages for battery applications.

Main Results:

• 2D hydrogen boride exhibits a high specific capacity of 861.78 mA h g-1 for Li-ion batteries, exceeding computationally predicted values.
• Na-ion intercalation into 2D hydrogen boride results in negative voltage profiles.
• The material demonstrates significant potential for lithium-ion energy storage.

Conclusions:

• 2D hydrogen boride is a promising anode material for high-performance lithium-ion batteries.
• Its properties make it unsuitable for sodium-ion battery applications.
• The findings contribute to the advancement of 2D materials for energy storage solutions.