MoS2 and WSe2 monolayers as anode materials for future Li, Na, and K ion batteries under electric field effect

The performance of rechargeable ion batteries (IBs) is often limited by power and energy density . However, lithium, sodium, and potassium-ion batteries (IBs) are gaining significant attention due to their potential in energy storage applications. Despite this, finding suitable anode materials remains a challenge. In this study, we perform a first-principles investigation of MoS 2 and WSe 2 monolayers as anode materials for Li, Na, and K-ion batteries. We analyze the adsorption energies and diffusion behaviors of these ions within the monolayers to assess their potential as anodes. Our calculations reveal that lithium ions exhibit outstanding adsorption properties, while sodium and potassium ions demonstrate exceptional and low diffusion barriers on both MoS 2 and WSe 2 monolayers, enabling unhindered ion migration. To further facilitate Li-ion diffusion, applying an external electric field (ranging from 0 to 0.8 V/Å) significantly reduces the energy barriers, thereby enhancing the charging rate of Li-ion batteries. The present research demonstrates that MoS 2 and WSe 2 monolayers exhibit exceptional storage capacities of 1674.32 mAh/g, 1339.46 mAh/g, and 334.86 mAh/g for Li, Na, and K on MoS 2 , and 627.36 mAh/g and 156.84 mAh/g for Li, Na and K on WSe 2 , respectively, all achieved at low voltages. These findings suggest the potential of MoS 2 and WSe 2 monolayers as high-capacity, fast-charging anode materials for Li/Na/K ion batteries. • MoS 2 and WSe 2 monolayers are potential anode materials for Li, Na, and K ion batteries. • Both systems demonstrate strong adsorption properties for Li ions and low diffusion barriers for Na and K ions. • Applying a 0–0.8 V/Å external electric field significantly lowers the Li-ion energy barrier, boosting the charging rate. • MoS 2 and WSe 2 monolayers reveal high specific capacities, making them suitable for high-capacity and fast-charging batteries.