Portal de Periódicos da CAPES

Artigo Produção Nacional Revisado por pares

BIBTEX RIS

Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (1 1 1) surface: A theoretical study

2021; Elsevier BV; Volume: 781; Linguagem: Inglês

10.1016/j.cplett.2021.138984

1873-4448

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

Iron oxide chemistry and applications

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.