1T-MoS2 monolayer as a promising anode material for (Li/Na/Mg)-ion batteries

Transition metal sulfide with high electrical conductivity and thermal stability has been considered as a promising anode candidate for rechargeable batteries. Among them, 1T-MoS2 nanosheet with a honeycomb structure like graphene, has attracted increasing attention recently due to its excellent electrochemical performance. In this paper, the density functional theory calculations have been employed to investigate and compare the interaction of Li, Na, K, Mg, and Al with the 1T-MoS2 monolayer, including the geometry configurations, electronic structures, ions diffusion properties, open-circuit voltages, and specific theoretical capacities. All metal atoms adsorbed on 1T-MoS2 monolayer with negative adsorption energies, indicating strong binding between metals and 1T-MoS2 monolayer and in favor of battery application. The diffusion barriers of all metal ions are less than 0.2 eV, indicating good charge–discharge rates. The OCV range of 1T-MoS2 as Li-ion, Na-ion and Mg-ion batteries anodes is around 0.2 ∼ 0.8 V, and the specific capacities are 1172, 335, and 670 mAh/g, respectively. Our results indicate that the high capacity, low open-circuit voltage, and ultrahigh ion diffusion kinetics make the 1T-MoS2 an excellent candidate as anode material for Li-ion batteries, Na-ion batteries and Mg-ion batteries.