Articulo
Adsorption of As(III) and As(V) compounds on Fe3O4(001) surfaces: A first principle study
Computational Materials Science
Registro en:
11100439
11100439
Autor
Baltazar-Rojas, Samuel Eliazar
Romero, Aldo H
Salgado, Marcelo
Institución
Resumen
The adsorption of arsenic species on magnetite has been studied by first principles calculations. From the considered anionic species, a higher adsorption energy was found for the complexation of Fe3O4(001) with As(III) being 1.3 eV higher than the adsorption energy for As(V). In the case of As(III), a large partial band charge density was found, which was associated to the O-Fe bond formation, while more delocalized electron density was found in the adsorption of As(V) subspecies, with the formation of two Fe-O bonds. A comparison with sorption of neutral arsenic atoms and O-2 molecule was also considered. As (V) is mainly adsorbed on the surface with a double O-Fe bond formation, similar to the case of O-2 in the most stable configuration. (C) 2016 Elsevier B.V. All rights reserved