Toward a two‐dimensional NbS2‐based electrode for lithium–ion batteries

Abstract The discovery and design of materials for Li–ion batteries are essential for increasing battery energy storage capacity and lifetime, enhancing security, and shortening charging time. Recently, novel two‐dimensional materials have been investigated for application in battery components, including the anode. The limiting factors in the development of these materials are their low structural stability upon Li + adsorption, propensity to form Li dendrites, and slow diffusion of Li + ions. In this study, based on density functional theory calculations, we show that the two‐dimensional material 2H‐NbS 2 has outstanding physical properties for application in Li–ion batteries, including high structural stability with Li + adsorption and ultrafast Li diffusion at room temperature. These results highlight the promise of 2H‐NbS 2 as an appealing material for Li–ion batteries.