First-Principle Study of Vander Waals Hetero-Structures of Graphene/MB2 (M = Fe, Mo) in Rechargeable Lithium-Ion Batteries
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Date
2024-04-03
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Addis Ababa University
Abstract
The development of innovative, high-performance electrode materials is critical to the evolution of next-generation energy storage technologies. Due to their plentiful supplies and non-toxic properties, B-based 2D materials have gained attention. Density functional theory computations are used to examine the electrochemical characteristics of a number of 2D-MBenes as potential anode materials for Li-ion batteries. Both theoretical and experimental results confirmed the exciting potential of MBene for energy storage applications.We present a variety of 2D-MBenes-based hetero-structures based on first-principles density functional theory.
Computed the material by using the Vienna Ab initio Simulation Package code (VASP) [13]. The exchange-correlation potential was described by Perdew-Burk-Ernzerhof (PBE) generalized gradient approximation (GGA) functional. The convergence criterion of electron energy and ionic force were adopted with 10−5 eV and 0.05 eV/˚A respectively. Monkhorst-Pack kpoint grid with 5×5×1 (001) the surface of both graphene/MoB2 and Graphene/FeB2 s HS by reducing the lattice mismatch between the two layers to 2.16% and 1.16% respectively.
We investigated the electrochemical characteristics, including open circuit voltage (OCV) ranging from 0.2 to 3V and theoretical capacities of up to 1040.1 mAh/g of graphene/MB2 (M= Fe). Due to B2Fe/graphene (-3.154 eV) exhibits more negative Li adsorption energies that have excellent electronic and ionic conductivities. CI-NEB technique estimates of lithium ion mobility and diffusion rates demonstrate the efficiency of these materials. These findings are critical for the development of effective lithium intercalation batteries, emphasizing the importance of material composition and diffusion paths.
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B2Mo/Graphene, B2Fe/Graphene, DFT, Hetero-Structure, MBene, and Li-ion