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

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.

Automated summary

The addition of bivalent copper ions (Cu II) to magnetite (Fe3O4) improves its efficiency in removing chromate ions (CrO42-), as indicated by adsorption energy data. This strategy of doping can be applied to other materials for designing active catalysts for environmental applications.