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

Author(s)

Chen, Xihao ; Wang, Jiazhuo ; Martins, Nicolas F. ; Sambrano, Julio R. ; Laranjeira, Jose A. S.

• Document type: Journal article
• Source: Langmuir; v. 41, n. 8, p. 11-pg., 2025-02-22.

Abstract

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

• FAPESP's process: 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 22/14576-0 - Molecular dynamics simulations of novel two-dimensional materials
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships abroad - Research Internship - Master's degree
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants