First-principles study on h-BSi₃ sheet as a promising high-performance anode for sodium-ion batteries

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Lithium-ion batteries (LIBs) face challenges regarding cost, efficiency, and sustainability.
• Sodium-ion batteries (SIBs) are a promising alternative due to the abundance of sodium.
• Developing high-performance anode materials is crucial for advancing SIB technology.

Purpose of the Study:

• To investigate the potential of intrinsically metallic h-BSi3 (BS) sheets as an anode material for SIBs.
• To compare the electrochemical performance of BS with sodium ions (Na) versus lithium ions (Li).
• To explore the theoretical performance of BS using Density Functional Theory (DFT) calculations.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• The chemisorption interactions between BS sheets and Na/Li atoms were analyzed.
• Specific capacity, voltage profiles, electronic/ionic conductivity, and structural stability were evaluated.

Main Results:

• BS exhibits stronger chemisorption with Na than Li, achieving a high specific capacity of 1127.62 mA h g-1 for Na.
• Moderate sodiation (0.77 V) and lithiation (0.79 V) voltages of BS prevent SEI layer formation and dendrite growth.
• Na adsorption leads to lower diffusion barriers and structural deformations in BS compared to Li, enhancing cyclic stability and charge/discharge rates.

Conclusions:

• BS demonstrates superior electrochemical performance as an anode material for SIBs compared to LIBs.
• The material's ability to host Na ions with high capacity, good stability, and fast kinetics makes it a strong candidate for next-generation batteries.
• BS offers a sustainable and efficient alternative for energy storage applications.