Theoretical Investigation Of Ti2b Monolayer As Powerful Anode Material For Li/Na Batteries With High Storage Capacity

Based on the theoretic analysis of Ti2B monolayer by first-principles calculations, we find that the Ti2B mono layer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti2B monolayer exhibits relatively high capacity (503.1 mA h g(-1)) and low diffusion barriers (17.2-23.5 meV). During the ion insertion/retraction, extremely high structure stability is indicated by the nearly invisible volumetric variation, and steady metallic character is manifested by the abundant electrons near the Fermi level. In the ground state of ferromagnetism, the magnetic effects are revealed on the thermal stability, charge transfer, ions diffusion, operating voltage and storage capacity.