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

Pires, Maíra S.; Silva, Telles C.; Lacerda, Lívia C.T.; Castro, Alexandre A. de; Corrêa, Silviana; Oliveira, Igor S. S. de; Vaiss, Viviane S.; Nogueira, Francisco G. E.; Ramalho, Teodorico C.

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Campo DC	Valor	Idioma
dc.creator	Pires, Maíra S.	-
dc.creator	Silva, Telles C.	-
dc.creator	Lacerda, Lívia C.T.	-
dc.creator	Castro, Alexandre A. de	-
dc.creator	Corrêa, Silviana	-
dc.creator	Oliveira, Igor S. S. de	-
dc.creator	Vaiss, Viviane S.	-
dc.creator	Nogueira, Francisco G. E.	-
dc.creator	Ramalho, Teodorico C.	-
dc.date.accessioned	2022-01-13T01:58:57Z	-
dc.date.available	2022-01-13T01:58:57Z	-
dc.date.issued	2021-10-16	-
dc.identifier.citation	PIRES, M. S. et al. Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study. Chemical Physics Letters, [S.l.], v. 781, Oct. 2021. DOI: 10.1016/j.cplett.2021.138984.	pt_BR
dc.identifier.uri	https://www.sciencedirect.com/science/article/abs/pii/S0009261421006679	pt_BR
dc.identifier.uri	http://repositorio.ufla.br/jspui/handle/1/48826	-
dc.description.abstract	Magnetite (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.	pt_BR
dc.language	en_US	pt_BR
dc.publisher	Elsevier	pt_BR
dc.rights	restrictAccess	pt_BR
dc.source	Chemical Physics Letters	pt_BR
dc.subject	Magnetite	pt_BR
dc.subject	Doping	pt_BR
dc.subject	Theoretical calculations	pt_BR
dc.subject	Adsorption	pt_BR
dc.subject	Chromate	pt_BR
dc.title	Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study	pt_BR
dc.type	Artigo	pt_BR
Aparece nas coleções:	DQI - Artigos publicados em periódicos

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