Related Experiment Video
Updated: May 26, 2025

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Penta-Octa B4C2N3: A New 2D Material for High-Performance Energy Applications
Xihao Chen1, Jiazhuo Wang1, Nicolas F Martins2
1School of Materials Science and Engineering, Chongqing University of Arts and Sciences, Chongqing 402160, China.
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/Y = 157.12/100.84 N/m) and shear modulus (G/G = 83.03/38.09 N/m), alongside Poisson's ratio (ν/ν = 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.
Related Concept Videos
Hybridization of Atomic Orbitals II
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
Lewis Structures of Molecular Compounds and Polyatomic Ions
Exceptions to the Octet Rule
π Molecular Orbitals of 1,3-Butadiene
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...
Hybridization of Atomic Orbitals I

