Exploring Mo2B MBene as a high-capacity anode material for multi-valent metal-ion batteries: Insights from first-principles calculations

• Published in: Colloids and surfaces. A, Physicochemical and engineering aspects Physicochemical and engineering aspects, 2025-01, Vol.704, p.135531, Article 135531
• Main Authors: Chotsawat, Maneerat, Ngamwongwan, Lappawat, Fongkaew, Ittipon, Junkaew, Anchalee, Suthirakun, Suwit
• Format: Article
• Language: English
• Subjects: Anode materials; First-principles study; MBene; Metal-ion batteries; Mo2B
• ISSN: 0927-7757
• DOI: 10.1016/j.colsurfa.2024.135531

A novel class of 2-dimensional (2D) materials, known as MBenes, has recently been proposed as a promising candidate for electrode applications in metal-ion batteries due to their high conductivity and rich chemistry. In this study, we present a computational investigation into the potential of Mo2B MBene as an anode material for Na-, Mg-, and Al-ion batteries. Using density functional theory (DFT) calculations, we examine the structural, electronic, and electrochemical properties of both H- and T-type configurations of Mo2B. Our findings reveal that Mo2B exhibits metallic behavior and excellent metal adsorption characteristics, with Al exhibiting the strongest binding affinity, followed by Mg and Na. This strong binding, especially with Al, although results in higher diffusion barriers, it enhances layer adsorption leading to increased theoretical capacity. The calculated maximum capacities are significant, with Al (1323 mAh g−1) showing the highest capacity, followed by Mg (923 mAh g−1) and Na (216 mAh g−1). Additionally, the open-circuit voltage (OCV) for all metals ranges between 0.1 and 1.0 V, suggesting the suitability of Mo2B MBene as an anode material that minimizes dendrite formation risks. These results indicate the potential of Mo2B for high-performance multi-valence ion batteries, with particular promise for Al-ion batteries due to their superior capacity. Furthermore, we propose that strain engineering could optimize Mo2B for enhanced performance in Na-ion batteries. Overall, this study suggests Mo2B MBene as a highly promising anode material for next-generation metal-ion batteries, offering significant advantages in terms of capacity, voltage, and safety. Our findings provide insights that could be used for further experimental design of Mo2B-based anodes for energy storage technologies. [Display omitted] •Computationally evaluated Mo2B MBene for Na-, Mg-, and Al-ion battery anodes.•Demonstrated metallic behavior and excellent metal adsorption properties.•Al exhibits highest binding and capacity (1323 mAh g−1), followed by Mg and Na.•Open-circuit voltages between 0.1 and 1.0 V reduce dendrite formation risk.•Potential for optimization through strain engineering, especially for Na-ion batteries.