Penta-Octa B₄C₂N₃: A New 2D Material for High-Performance Energy Applications

Langmuir, Год журнала: 2025, Номер unknown

Опубликована: Фев. 22, 2025

Penta-octagraphene (POG) is a newly suggested two-dimensional carbon allotrope recognized for its distinct configuration and fascinating electronic characteristics. This work presents new inorganic counterpart of POG, named POG-B4C2N3, designed through density functional theory (DFT) calculations. structure exhibits direct band gap transition at the X-point, measured 0.32/0.86 eV with PBE/HSE functionals. Mechanical properties were comprehensively assessed, showcasing Young's modulus (Ymax/Ymin = 157.12/100.84 N/m) shear (Gmax/Gmin 83.03/38.09 N/m), alongside Poisson's ratio (νmax/νmin 0.58/-0.09), indicating that POG-B4C2N3 an auxetic material. Additionally, Li decoration on this monolayer was studied to investigate potential enhance hydrogen storage physisorption. The Li@POG-B4C2N3 system shows robust physisorption (adsorption energies ranging from −0.35 −0.19 eV), high capacity (8.35 wt %), effective desorption dynamics, positioning novel material as promising platform reversible storage.

Язык: Английский

Sc/Ti-hexaaminobenzene metal-organic frameworks: High-capacity hydrogen storage by electrostatic-Kubas synergy

International Journal of Hydrogen Energy, Год журнала: 2025, Номер 140, С. 215 - 222

Опубликована: Май 30, 2025

Язык: Английский