NbS2/Ti2CS2 heterostructure with excellent rate and storage performance as an anode material for Li/Na/K ion batteries: A first-principles calculation

The limited specific capacity of graphite anodes constrains the advancement of lithium-ion batteries (LIBs), sodium-ion batteries (NIBs), and potassium-ion batteries (KIBs). To address this, we have explored the potential of van der Waals heterostructures for high-performance anode materials. Specifically, we designed and analyzed the NbS₂/Ti₂CS₂ heterostructure through first-principles calculations. This heterostructure demonstrates superior thermal stability and metallic conductivity. Furthermore, it allows for the stable adsorption of Li/Na/K atoms, indicating strong interactions that are advantageous for battery applications. Notably, the Li/Na/K ion diffusion barriers on NbS₂/Ti₂CS₂ are lower compared to other anodes, enhancing ion mobility. The average open-circuit voltages (OCVs) for NbS₂/Ti₂CS₂ as an anode in NIBs/KIBs range from 0 to 1 V, with a remarkable specific capacity of 489 mAh/g for NIBs. These findings position NbS₂/Ti₂CS₂ as an exceptional candidate for next-generation battery anodes, potentially revolutionizing the LIB/NIB/KIB landscape. Our research contributes to the ongoing development of advanced anode materials, offering new pathways for enhancing battery performance.