High sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorUDELAR-
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.accessioned2025-08-21T15:58:06Z-
Data de disponibilização: dc.date.available2025-08-21T15:58:06Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2025-01-14-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.apsusc.2024.161280-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/303471-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/303471-
Descrição: dc.descriptionVolatile organic compounds (VOCs) emissions have been a recurring problem that has challenged research centers to find new ways to monitor them. From this perspective, this work investigates nitrobenzene sensing through computational simulations, a well-known toxic compound, using the strained and strain-free two-dimensional (2D) ZnO monolayer, a traditional metal oxide semiconductor (MOS). The results indicate that nitrobenzene is adsorbed via strong physisorption on the 2D ZnO and maintains interaction with the sensor under thermal stimulus (500 K), as demonstrated via ab initio molecular dynamics (AIMD) simulations. The nitrobenzene also changes the ZnO band gap energy from 4.59 to 1.85 eV and shifts 0.35 eV the work function value. Under biaxial strain, the nitrobenzene becomes chemisorbed on the ZnO monolayer. Also, remarkable conductivity changes are observed with the nitrobenzene adsorption on the strained ZnO. Excellent values of sensitivity are found, 2.29 × 1023, 8.11 × 1022 and 2.80 × 1016 for strain-free ZnO and the maximum compressed and stretched ZnO monolayer, respectively. Short recovery times of 1.16 × 10−4 s (T = 300 K) and 6.89 × 10−8 s (T = 500 K) are also found for strain-free ZnO monolayer, indicating a great reusability for nitrobenzene. Consequently, the ZnO monolayer can be used to detect nitrobenzene.-
Descrição: dc.descriptionFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
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.descriptionFAPESP: 2013/07296-2-
Descrição: dc.descriptionFAPESP: 2022/00349-2-
Descrição: dc.descriptionFAPESP: 2022/03959-6-
Descrição: dc.descriptionFAPESP: 2022/05087-1-
Descrição: dc.descriptionFAPESP: 2022/14576-0-
Descrição: dc.descriptionFAPESP: 2022/16509-9-
Descrição: dc.descriptionCNPq: 307213/2021-8-
Idioma: dc.languageen-
Relação: dc.relationApplied Surface Science-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectGas sensor-
Palavras-chave: dc.subjectNitrobenzene-
Palavras-chave: dc.subjectStrain engineering-
Palavras-chave: dc.subjectZnO-
Título: dc.titleHigh sensitivity of nitrobenzene on the ZnO monolayer and the role of strain engineering-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

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