Insights into the role of surface properties on the optical, electronic and nanoparticles morphology of scheelite BaMoO4

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MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFederal Institute of Maranhão – IFMA-
Autor(es): dc.contributorFederal University of Technology—Paraná-
Autor(es): dc.contributorUniversidade Estadual de Londrina (UEL)-
Autor(es): dc.contributorUniversidade Federal de São Carlos (UFSCar)-
Autor(es): dc.creatorLaranjeira, José A.S.-
Autor(es): dc.creatorAzevedo, Sergio A.-
Autor(es): dc.creatorMartins, Nicolas F.-
Autor(es): dc.creatorLa Porta, Felipe A.-
Autor(es): dc.creatorLongo, Elson-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T16:11:40Z-
Data de disponibilização: dc.date.available2025-08-21T16:11:40Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-03-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.surfin.2024.103894-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/306350-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/306350-
Descrição: dc.descriptionWide band gap semiconductors, such as barium molybdate (BaMoO4), remain to attract much interest due to their excellent optical, catalytic, and electronic applications. Herein, computational simulations based on the density functional theory (DFT) calculations were carried out to conduct a systematic study of the electronic, structural, and catalytic properties of BaMoO4 bulk and its (001), (112), (101), (110), (103), (100), (111) and (211) surfaces. It was found that the relative stability order (001) > (112) > (101) > (110) > (103) > (100) > (111) > (211). Band gap energies between 2.06 eV (211) and 4.56 eV (101) were observed. The (112) and (103) surfaces are p-type, while the others exhibit characteristics of n-type semiconductors. Additionally, by the band edge alignment analysis, all surfaces are suitable for promoting the O2 to •O2− and the H+ to H2 reactions. Finally, a detailed mapping of morphological transformation routes of nano/microstructures was built, contributing experimentalists to frontier research with scheelite-type materials. Therefore, understanding and controlling the morphology allows the development of new materials with highly customized properties and functionality, leading to advances in various fields such as electronics, energy storage and catalysis, among other applications.-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University (Unesp), SP-
Descrição: dc.descriptionFederal Institute of Maranhão – IFMA, MA-
Descrição: dc.descriptionNanotechnology and Computational Chemistry Laboratory Federal University of Technology—Paraná, PR-
Descrição: dc.descriptionPost-Graduation Program in Chemistry State University of Londrina, PR-
Descrição: dc.descriptionCDMF-LIEC UFSCar, P.O. Box 676, SP-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University (Unesp), SP-
Idioma: dc.languageen-
Relação: dc.relationSurfaces and Interfaces-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subjectBaMoO4-
Palavras-chave: dc.subjectCatalysis-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectElectronic transport-
Palavras-chave: dc.subjectMorphology-
Palavras-chave: dc.subjectScheelite-
Palavras-chave: dc.subjectWulff-
Título: dc.titleInsights into the role of surface properties on the optical, electronic and nanoparticles morphology of scheelite BaMoO4-
Tipo de arquivo: dc.typelivro digital-
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