Functionalized MBenes as promising anode materials for high-performance alkali-ion batteries: a first-principles...

Area of Science:

• Materials Science
• Electrochemistry
• Computational Chemistry

Background:

• Developing novel two-dimensional (2D) electrode materials is crucial for advancing alkali metal-ion batteries.
• MXenes and related structures are key candidates for high-performance battery applications.

Purpose of the Study:

• To investigate functionalized MXenes, specifically Mo2BT2 (T=O, S), termed MBenes, as potential anode materials for Li-ion batteries and beyond.
• To evaluate their electronic properties, thermodynamic stability, and ion storage capabilities using first-principles computations.

Main Methods:

• First-principles density functional theory (DFT) calculations were employed.
• Analysis included electronic structure, thermodynamic stability, and ion diffusion barriers.

Main Results:

• Pristine and T-terminated Mo2BT2 monolayers exhibit metallic character and high electronic conductivity.
• These MBenes demonstrate thermodynamic stability and possess an intrinsic dipole moment.
• Both Mo2BO2 and Mo2BS2 monolayers show high theoretical Li, Na, and K storage capacities with low ion diffusion barriers.

Conclusions:

• Functionalized Mo2BT2 (MBenes) monolayers are promising candidates for anode materials in high-performance alkali-ion batteries.
• Their unique properties support their potential for next-generation energy storage solutions.