QC598 : Investigating the structures and electron properties of Borophene for use as anode in rechargeable batteries
Thesis > Central Library of Shahrood University > Physics > PhD > 2023
Authors:
Sorour Faramarzi [Author], Tayebeh Movlarooy[Supervisor]
Abstarct: Abstract 2D Borophene allotropes exhibit high specific capacity, yet the monolaxyers of these structures, without sublaxyers, are unstable. In an effort to address the limitations of 2D monolaxyer anodes, researchers are directing their attention toward vertical and lateral heterostructures. In this study, two Borophene and Graphene monolaxyers were vertically stacked, creating a long-range van der Waals bond that introduces the B/G van der Waals heterostructure with low mismatch. To investigate this van der Waals heterostructure as an anode material for lithium-ion batteries, we employed the Density Functional Theory method with the Quantum Espresso package. With the aim of studying the properties of the B/G heterostructure as an anode material, we explored specific capacity, open circuit voltage, adsorption energy, and diffusion barrier energy properties. The calculated specific capacity demonstrated a high value of 907 mAh/g, surpassing the specific capacities of other 2D materials and heterostructures. The addition of the graphene laxyer to the Borophene laxyer not only ensures mechanical stability but also strengthens the adsorption energy of Li and the Borophene laxyer, while diffusing the diffusion barrier energy toward the Borophene monolaxyer. The open circuit voltage is calculated to be between 0.08-1.09 V, making it suitable for an overall average commercial voltage. The diffusion barrier for the above Borophene laxyer is calculated to be approximately 0.52 and 0.78 eV. All these findings indicate that the B/G heterostructure is a promising anode material for lithium-ion batteries.
Keywords:
#Keywords: lithium-ion batteries #Borophene #Graphene #van der Waals heterostructure #anode #DFT Keeping place: Central Library of Shahrood University
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