1T′-MoSP monolayer as an anode material for sodium-ion batteries with ultrahigh storage capacity and ultralow diffusion barrier.

Sodium-ion batteries (SIBs) have gained significant attention due to the abundant availability and low cost of sodium. However, the search for high-performance anode materials remains a critical challenge in advancing SIB technology. Based on first-principles swarm-intelligence structure calculations, we propose a metallic 1T′-MoSP monolayer as an anode material that offers a remarkably high storage capacity of 1011 mA h g−1, an ultralow barrier energy of 0.04 eV, and an optimal open-circuit voltage of 0.29 V, ensuring high rate performance and safety. Additionally, the monolayer presents favorable wettability with commonly used SIB electrolytes. Even after adsorbing three-layer Na atoms, the 1T′-MoSP monolayer retains its metallic nature, ensuring excellent electrical conductivity during the battery cycle. These desirable properties make the 1T′-MoSP monolayer a promising anode material for SIBs. [ABSTRACT FROM AUTHOR]