Efficient energy storage with Li-ion decorated MoS2@TaS2 van der Waals heterostructure: A High-performance material for advanced storage devices

This study explores the potential of advanced van der Waals (vdW) materials to enhance the performance of lithium-ion (Li-ion) batteries, addressing the growing demand for efficient energy storage solutions in mobile and electric vehicles. Using density functional theory (DFT), we investigate MoS₂@TaS₂ vdW heterostructure as a promising electrode material for Li-ion batteries. Initially, we identify the most stable Li-ion adsorption sites on MoS₂ and TaS₂ monolayers, ensuring minimal lattice mismatch before constructing the heterostructure . Li-ion adsorption induces a transition from a semiconducting to a metallic state, which is critical for efficient battery operation. Binding and adsorption energy analyses confirm the heterostructure's suitability for Li-ion adsorption. Ab initio molecular dynamics (AIMD) simulations demonstrate that the heterostructure remains stable under thermal stress, with frequency amplitudes ranging between 1eV and -1eV. Theoretical calculations reveal a high specific capacity of 589 mAh/g and an open-circuit voltage (OCV) of 0.8V upon Li₇ adsorption, highlighting the MoS₂@TaS₂ heterostructure as a high-performance anode material . This research presents a significant advancement in developing next-generation materials to address future energy storage challenges.