Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO₂ Anatase (1 0 1) Surface

Abstract:

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO₂ to adsorb the arsenic. As the TiO₂ surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO₂ anatase (1 0 1) surface. All the arsenic(III) solution species such as H₃AsO₃, H₂AsO₃^-1, HAsO₃^-2 and AsO₃^-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO₂ surface.

• Periodical: Advanced Materials Research (Volumes 233-235)
• Pages: 491-494
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.233-235.491
• Online since: May 2011
• Authors: Lin Yu, Yue Liu, Zhi Gang Wei, Gui Qiang Diao, Ming Sun, Qian Yu
• Keywords: Absorption, Adsorption, Arsenite, Density Function Theory (DFT), TiO₂

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