Theoretical investigation of Ti2B monolayer as powerful anode material for Li/Na batteries with high storage capacity.

• A novel application of 2D material Ti 2 B is proposed with high Li/Na storage capacity and extremely low diffusion barrier. • The invisible variation of electron density of states and volume indicates the stability of battery performance. • No-ignorable influence of magnetic in battery performance is analyzed. Based on the theoretic analysis of Ti 2 B monolayer by first-principles calculations, we find that the Ti 2 B monolayer is one of the promising candidates for lithium-ion batteries (LIBs) and sodium-ion batteries (SIBs) electrode materials. In comparison with other materials, Ti 2 B 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. [ABSTRACT FROM AUTHOR]