Exploring the Impact of Nonpatterned Lithium Packing on the High-Capacity Performance of Penta-BSiN

The Journal of Physical Chemistry C, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

The development of advanced two-dimensional (2D) materials is critical for enhancing lithium-ion battery (LIB) performance. Pentagonal structures like penta-graphene and penta-BCN have shown significant potential as anode due to their unique configurations. In this study, we explore penta-BSiN, a related 2D material, using first-principles calculations. Our research confirms the emergence nonsymmetric, nonpatterned lithium packing configuration in which arises anisotropic lattice parameters material. This arrangement crucial it significantly impacts calculation storage capacity, highlighting importance careful optimization theoretical predictions. Specifically, find that Penta-BSiN can accommodate up 24 atoms, forming Li3BSiN with capacity 1520 mAh g–1, surpassing 1455 g–1 penta-BCN, our results demonstrate leads more favorable adsorption energies compared symmetric configuration. Additionally, penta-BSiN exhibits low open-circuit voltage 0.36 V diffusion barrier 0.34 eV, indicating good ion mobility. findings underscore necessity considering when evaluating performance materials, particularly structures, ensure accurate realistic predictions next-generation LIB anodes.

Язык: Английский

Multifunctionality of Vacancy-Induced boron nitride monolayers for metal ion batteries and Hydrogen storage applications

Applied Surface Science, Год журнала: 2024, Номер 685, С. 162025 - 162025

Опубликована: Дек. 6, 2024

Язык: Английский

CrX3 (X = Cl, Br, I) monolayer as a promising anode for alkali metal ion batteries

Journal of Energy Storage, Год журнала: 2024, Номер 101, С. 113858 - 113858

Опубликована: Сен. 26, 2024

Язык: Английский