Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO<sub>2</sub> 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.