Exploring the potential of two-dimensional MB4 (M=Cr, Mo, and W) monolayer as a high-capacity negative electrode material for Al-ion batteries

Rechargeable metal-ion batteries can employ two-dimensional transition metal tetraboride monolayers because of their numerous accommodating sites, high specific surface area, and layered structure. Li-ion batteries (LIBs) can be efficiently replaced by aluminum ion batteries (AIBs) because aluminum is a cheap and abundant resource. In this work, the density functional theory approach has been used for Al-ion batteries to predict MB4(M= Cr, Mo, W) monolayers performance as anode material. We analyze these monolayers' structures, which are mechanically, thermally, and dynamically stable. Utilizing the energy-efficient adsorption of six Al-atom layers and their lightweight properties, with large storage capacities of 5066 mA h g−1, 3466 mA h g−1, and 2124 mA h g−1, with relatively low average open circuit voltages of 0.18 V, 0.15 V, and 0.11 V for CrB4, MoB4, and WB4, respectively, these monolayers show significant superiority over other 2D anode materials. Likewise, MB4 monolayer showed faster Al ion mobility as seen by the low activation barriers of 0.95 eV, 0.83 eV, and 0.49 eV for CrB4, MoB4, and WB4, respectively. Additionally, even after the full content of Al ions was adsorbed, the metallic characteristics of the materials were mostly retained. These traits suggest that monolayer CrB4, MoB4, and WB4 are promising anode materials for AIBs, with impressive rate capacities. [Display omitted]