1. Exploring the experimental study and density functional theory calculations of symmetric and asymmetric chalcogen atoms interacted molybdenum dichalcogenides for lithium-ion batteries.
- Author
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Vikraman, Dhanasekaran, Hussain, Sajjad, Abbas, Zeesham, Karuppasamy, K., Kang, Woo-Seok, Santhoshkumar, P., Kathalingam, A., Jung, Jongwan, and Kim, Hyun-Seok
- Subjects
LITHIUM-ion batteries ,MOLYBDENUM ,CHALCOGENS ,DENSITY functional theory ,JANUS particles ,APPROXIMATION theory ,ENERGY storage ,ATOMS - Abstract
• Ease methodology used to formulate the efficient Mo X 2 and TeMo X Janus nanostructures. • Developed TeMoSe and TeMoS Janus anode explored the high reversible capacity for LIBs. • Fabricated LIB using TeMoS anode realized the 2610 mAh g
− 1 specific capacity at 0.1 A g–1 . • DFT approximations explored the energy profile and density of states of Mo X 2 and TeMo X nanostructures. • Binding energy calculations realized the significance of TeMoTe and TeMoS anodes for LIBs. 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 X Mo X and TeMo X nanostructures. Subsequently, the fabricated X Mo X and TeMo X 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 TeMo X Janus lithium-ion battery anodes. In addition, the full cell device with TeMoS//LiCoO 2 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 X Mo X and TeMo X 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. [Display omitted] [ABSTRACT FROM AUTHOR]- Published
- 2023
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