Theoretical Study On Photocatalytic Degradation Of Chlorobenzene And Its Derivatives By TiO₂?101 Surface?

Photocatalytic technology is a green technology with important application prospects in the field of energy and environment,because it has the characteristics of decomposing pollutants thoroughly,safely,green and environmental protection,and it has attracted much attention in the field of environmental pollution control.Among many semiconductor photocatalytic materials,due to its high optical stability,good chemical inertness,abundant reserves,affordable,non-toxic and environmentally friendly properties,TiO₂ is one of the most ideal photocatalytic materials.In this paper,trichlorobenzene was studied by using as the most representative chlorinated organic pollutant,and a series of photocatalytic hydroxylation mechanism.On the basis of 6-31+G*basis set,the B3LYP reaction method of density functional theory?DFT?was applied to study the characteristics of the key reaction such as hydroxylation and so on,and the relationship between the required energy and wavelength of incident light was obtained.The charge density of each compound was calculated by using the AIM2000 package.It is shown that the wavelength of the incident light required for all paths is mostly in the range of ultraviolet C rays.The charge density of chlorobenzene at the same position decreased obviously before and after the treatment of the contrast hydroxyl group,which increased the possibility of the fracture at the same position.The anatase TiO₂?101?photocatalytic degradation of trichlorophenol system was simulated by using the CASTEP of the Material Studio software package based on first principle.The adsorption energy,charge density,density of States,the partial density of States,the electron localization function,energy gap and bond lengths of each compound in the system was calculated.By comparing the various parameters,it turn out that TiO₂ lattice and electronic effect of adsorption material is quite obvious of structures Ti O₂?101?O-Cl,O-H and Ti-H during the photocatalytic degradation of phenol,the obvious characteristics of chemical adsorption.The best adsorption sites and neighboring chemical bonds are affected by adsorption,and the bond length is increased,which increases the possibility of the site bond breakage with Stable adsorption structure.The development of this work will provide reliable theoretical basis for photocatalytic degradation of chlorobenzene and its derivatives by TiO₂,and enrich the database for the treatment of refractory organic pollutants.