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

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Autor(es): dc.contributorChongqing University of Arts and Sciences-
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.creatorChen, Xihao-
Autor(es): dc.creatorWang, Jiazhuo-
Autor(es): dc.creatorMartins, Nicolas F.-
Autor(es): dc.creatorSambrano, Julio R.-
Autor(es): dc.creatorLaranjeira, José A. S.-
Data de aceite: dc.date.accessioned2025-08-21T22:02:31Z-
Data de disponibilização: dc.date.available2025-08-21T22:02:31Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2025-03-04-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1021/acs.langmuir.4c05139-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/305201-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/305201-
Descrição: dc.descriptionPenta-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.-
Descrição: dc.descriptionSchool of Materials Science and Engineering Chongqing University of Arts and Sciences-
Descrição: dc.descriptionSchool of Sciences Modeling and Molecular Simulation Group São Paulo State University (UNESP), São Paulo-
Descrição: dc.descriptionSchool of Sciences Modeling and Molecular Simulation Group São Paulo State University (UNESP), São Paulo-
Formato: dc.format5477-5487-
Idioma: dc.languageen-
Relação: dc.relationLangmuir-
???dc.source???: dc.sourceScopus-
Título: dc.titlePenta-Octa B4C2N3: A New 2D Material for High-Performance Energy Applications-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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