Exploring the experimental study and density functional theory calculations of symmetric and asymmetric chalcogen atoms interacted molybdenum dichalcogenides for lithium-ion batteries

Two-dimensional asymmetric chalcogen atoms attached to Janus nanoparticles have fascinated research attention owing to their distinctive properties and characteristics for various applications. This paper proposed a facile synthesis to produce efficient molybdenum-based symmetric and asymmetric chalcogens bounded by XMoX and TeMoX nanostructures. Subsequently, the fabricated XMoX and TeMoX nanostructures were employed as anodes for lithium-ion batteries (LIBs). Assembled LIBs using TeMoS and TeMoSe Janus anodes achieved 2610 and 2073 mAh g^–1 reversible capacity at 0.1 A g^–1, respectively for the half-cell configuration, which is outstanding performance compared with previous reports. Superior rate capability performances at 0.1–20 A g^–1 and exceptional cycling solidity confirmed high charge and discharge capacities for TeMoX Janus lithium-ion battery anodes. In addition, the full cell device with TeMoS//LiCoO₂ configuration explored the discharge capacity of 1605 mAh g⁻¹ at 0.1 A g^–1 which suggests their excellent electrochemical characteristics. The density functional theory approximations established the significance of assembled symmetric and asymmetric chalcogen atoms interacted with XMoX and TeMoX anode materials for LIBs. Thus, the present investigation supports a new approach to creating two-dimensional materials based on asymmetric chalcogen atoms with core metal to effectively increase desirable energy storage characteristics.