A novel two-dimensional whorled CrB4 and MoB4 as high-performance anode material for metal ion batteries.

[Display omitted] • Recent advances on alkali-metal ion batteries are reviewed for CrB 4 and MoB 4 monolayer. • Metal-ion adsorption, diffusion, storage capacity and charge/discharge are discussed. • Metallicity remains well maintained throughout the adsorption process. • Excellent stability during lithiation, sodiation, and potassiation, demonstrating its potential for practical applications in advanced battery systems. Finding high-storage-capacity anode materials has been a focus of ion-battery research. Two-dimensional (2D) materials have shown promise as high-performance electrode-materials as they have developed gradually. Here we examined the viability of 2D CrB 4 and MoB 4 monolayers as optimal anode-materials for Li/Na/K ion batteries using first-principles DFT calculations. Preliminary investigations showed that both materials exhibited thermodynamic, structural, and mechanical stability. We found that a strongly negative adsorption energy can help in stabilizing the adsorption of metal-ions on materials surface instead of clustering, that ensures metal-ion-batteries stability. The maximum theoretical storage capacities of Li, Na, and K ions adsorbed on the CrB 4 monolayer surface were 1689,1126 and 750 mA h g−1, respectively, while those on the surface of MoB 4 were 1155,770 and 513 mA h g−1, respectively. Additionally, calculated open-circuit voltages for Li-ions (0.84,0.82 V), Na-ions (0.25,0.32 V), and K-ions (0.85,0.81 V) for CrB 4 and MoB 4 monolayers, respectively. Electronic properties showed that increasing the metal ions concentration enhanced both materials' electrical conductivity and remained the metallic in nature after adsorption. However, Li/Na/K energy barriers are nevertheless consistent with various typical 2D anode materials. The light shaded on 2D MoB 4 and CrB 4 is anticipated to identify new anode materials for LIBs, NIBs, and KIBs. [ABSTRACT FROM AUTHOR]