Anodic performance of black phosphorus in magnesium-ion batteries: the significance of Mg-P bond-synergy

By means of first-principles analysis, we have shown that black phosphorus shows promise as a low potential and high capacity anode in Mg-ion batteries. The fact that deserves themost attention is synergistic interaction between Mg-ions and the covalent P-host that reduces the Mg-diffusion barrier and optimizes the anodic voltage, thereby can overcome the bottleneck in Mg-battery machinery.