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http://repositorio.ufla.br/jspui/handle/1/48826| Title: | Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (111) surface: a theoretical study |
| Keywords: | Magnetite Doping Theoretical calculations Adsorption Chromate |
| Issue Date: | 16-Oct-2021 |
| Publisher: | Elsevier |
| 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. |
| 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. |
| URI: | https://www.sciencedirect.com/science/article/abs/pii/S0009261421006679 http://repositorio.ufla.br/jspui/handle/1/48826 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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