Ag decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFacultad de Química-
Autor(es): dc.creatorMartins, Nicolas F.-
Autor(es): dc.creatorLaranjeira, José A.-
Autor(es): dc.creatorDenis, Pablo A.-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T23:41:36Z-
Data de disponibilização: dc.date.available2025-08-21T23:41:36Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-08-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.surfin.2024.104744-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/297114-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/297114-
Descrição: dc.descriptionEfficient, miniaturized, and highly sensitive sensors to detect volatile organic compounds (VOCs) have become vital tools to minimize pulmonary diseases and other sicknesses. Therefore, the adsorption capabilities of methanol and ethanol were investigated on the recently synthesized biphenylene (BPN) monolayer using the Ag decoration. Although the pristine BPN has suitable VOCs adsorption, the lower adsorption strength and the small charge transfer affect the sensor performance. On the other hand, the Ag decoration increases the gas sensitivity, with moderate chemisorption values of –0.67eV and –0.83eV for methanol and ethanol, respectively, and transitory chemical bond character (neither ionic nor covalent) between Ag atoms and the –OH radical. In addition, significative work function changes (Δϕ > 0.23 eV), huge charge transfer, and rapid recovery times at room temperature, τ = 0.18s and τ = 87.9s for methanol and ethanol, respectively, indicate a great VOCs sensitivity. The feasibility of the Ag-BPN and Ag-BPN + VOCs systems by ab initio molecular dynamics (AIMDs) was analyzed, which confirms that both systems are stable at 500K. Therefore, the DFT calculations employed here can guide experimentalists in exploring new miniaturized sensor devices based on BPN.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University School of Sciences, SP-
Descrição: dc.descriptionComputational Nanotechnology DETEMA Facultad de Química, UDELAR, CC 1157-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University School of Sciences, SP-
Descrição: dc.descriptionCNPq: 307213/2021-8-
Idioma: dc.languageen-
Relação: dc.relationSurfaces and Interfaces-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectAg, VOCs-
Palavras-chave: dc.subjectBiphenylene-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectGas sensing-
Título: dc.titleAg decoration as a strategy to enhance the methanol and ethanol sensing on the biphenylene sheet-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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