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

{"title":"Penta-Octa B4C2N3: A New 2D Material for High-Performance Energy Applications","authors":"Xihao Chen, Jiazhuo Wang, Nicolas F. Martins, Julio R. Sambrano, José A. S. Laranjeira","doi":"10.1021/acs.langmuir.4c05139","DOIUrl":null,"url":null,"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 (Ymax/Ymin = 157.12/100.84 N/m) and shear modulus (Gmax/Gmin = 83.03/38.09 N/m), alongside Poisson’s ratio (νmax/νmin = 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.","PeriodicalId":50,"journal":{"name":"Langmuir","volume":"17 1","pages":""},"PeriodicalIF":3.7000,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Langmuir","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1021/acs.langmuir.4c05139","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

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.

Abstract Image

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

五-八拉芬（POG）是一种新提出的二维碳同素异形体，因其独特的构型和迷人的电子特性而备受关注。本研究通过密度泛函理论（DFT）计算，提出了一种新的 POG 无机对应物，命名为 POG-B4C2N3。这种新结构在 X 点显示出直接的带隙转变，用 PBE/HSE 函数测量的带隙为 0.32/0.86 eV。力学性能得到了全面评估，显示出其杨氏模量（Ymax/Ymin = 157.12/100.84 N/m）和剪切模量（Gmax/Gmin = 83.03/38.09 N/m）以及泊松比（νmax/νmin = 0.58/-0.09），表明 POG-B4C2N3 是一种辅助材料。此外，还研究了锂在该单层上的装饰，以探讨其通过物理吸附增强储氢的潜力。Li@POG-B4C2N3 系统显示出强大的物理吸附能力（吸附能在 -0.35 至 -0.19 eV 之间）、高储氢容量（8.35 wt %）和有效的氢解吸动力学，从而将这种新型材料定位为一种有前途的可逆储氢平台。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文去求助

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).