DFT Study of the Electronic Structure in As(V), Zn(II)/TiO2 System

Adsorbed species(DC double corner, SC single corner and SE single edge) in As(V)-TiO2 and Zri(II)-TiO2 system were calculated with DFT method to describe their electronic structural characters. The natural bond orbital analysis indicate that some obvious differences of the adsorption bonding mechanism were existed between As(V) and Zn(II) species on TiO2 surface. For As(V), it tend to form stable As-O sigma bond with O atom of TiO2 surface, but Zn(II) always link with surface in a incompact style. The differences make the electronic delocalized degree of As(V) adsorbed species being higher than Zn( U), and it further results in a series differences with two system: vibrational spectra, charge distribution and the component of frontier orbital, etc.