Adsorption of As(III) and As(V) compounds on Fe₃O₄(0 0 1) surfaces: A first principle study

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• 作者：Samuel E. Baltazar^a ; ^{samuel.baltazar@usach.cl} ; ^{samuel.baltazar@gmail.com} ; Aldo H. Romero^b ; Marcelo Salgado^a ; ^c
• 关键词：Arsenic ; Iron oxides ; Adsorption ; Density functional theory
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：127
• 期：Complete
• 页码：110-120
• 全文大小：4960 K
• 卷排序：127

文摘

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(0 0 1) 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 OFe bond formation, while more delocalized electron density was found in the adsorption of As(V) subspecies, with the formation of two FeO bonds. A comparison with sorption of neutral arsenic atoms and O2 molecule was also considered. As(V) is mainly adsorbed on the surface with a double OFe bond formation, similar to the case of O2 in the most stable configuration.