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

IF 3.7 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Langmuir Pub Date : 2025-02-22 DOI:10.1021/acs.langmuir.4c05139

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

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引用次数: 0

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 (ν_max/ν_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.

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来源期刊

Langmuir 化学-材料科学：综合

CiteScore

6.50

自引率

10.30%

发文量

1464

审稿时长

2.1 months

期刊介绍： Langmuir is an interdisciplinary journal publishing articles in the following subject categories: Colloids: surfactants and self-assembly, dispersions, emulsions, foams Interfaces: adsorption, reactions, films, forces Biological Interfaces: biocolloids, biomolecular and biomimetic materials Materials: nano- and mesostructured materials, polymers, gels, liquid crystals Electrochemistry: interfacial charge transfer, charge transport, electrocatalysis, electrokinetic phenomena, bioelectrochemistry Devices and Applications: sensors, fluidics, patterning, catalysis, photonic crystals However, when high-impact, original work is submitted that does not fit within the above categories, decisions to accept or decline such papers will be based on one criteria: What Would Irving Do? Langmuir ranks #2 in citations out of 136 journals in the category of Physical Chemistry with 113,157 total citations. The journal received an Impact Factor of 4.384*. This journal is also indexed in the categories of Materials Science (ranked #1) and Multidisciplinary Chemistry (ranked #5).