Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPires, Maíra S.-
Autor(es): dc.creatorSilva, Telles C.-
Autor(es): dc.creatorLacerda, Lívia C.T.-
Autor(es): dc.creatorCastro, Alexandre A. de-
Autor(es): dc.creatorCorrêa, Silviana-
Autor(es): dc.creatorOliveira, Igor S. S. de-
Autor(es): dc.creatorVaiss, Viviane S.-
Autor(es): dc.creatorNogueira, Francisco G. E.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Data de aceite: dc.date.accessioned2026-02-09T11:56:46Z-
Data de disponibilização: dc.date.available2026-02-09T11:56:46Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-10-16-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48826-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0009261421006679-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1150940-
Descrição: dc.descriptionMagnetite (Fe3O4) is considered a promising catalyst for the removal of hexavalent chromium (Cr VI) in wastewater. To optimize its adsorptive capacity, bivalent copper ions (Cu II) were added to the oxide matrix. Structural and electronic properties, as well as chromate adsorption processes (CrO42-), were investigated by the density functional theory method with incorporating the Hubbard correction term (DFT + U). Adsorption energy data indicate that the doped magnetite, Cu/Fe3O4, performs better in removing CrO42- than the oxide in its original form. This strategy can be extended to other materials to design active catalysts in environmental applications.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceChemical Physics Letters-
Palavras-chave: dc.subjectMagnetite-
Palavras-chave: dc.subjectDoping-
Palavras-chave: dc.subjectTheoretical calculations-
Palavras-chave: dc.subjectAdsorption-
Palavras-chave: dc.subjectChromate-
Título: dc.titleDoping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.