Design Of Molecule Of Catalytic Ozonation Of Metals In Water Treatment

The pollution of the drinker water, which is especially worked by minim contamination of organic evenlly, is one of the main problems in feedwater treatment. Catalytic ozonation of metals which is developing in recently is a efficiency method to treat contamination of organic of difficult settled.the preparation method of Catalytic ozonation of metals is not only a large work,but also is a small efficiency in tradition of search for.Soaking method is used to make catalyst such as Cu/Al₂O₃,Mn/Al₂O₃,Fe/Al₂O₃,Ni/Al₂O₃ and Co/Al₂O₃. Removal rate of UV254 and TOC shows the activity of catalytic ozonation catalyst of Cu/Al₂O₃ is best.It established cluster of M2O2 about model of bridge and tip adsorption, the M separate represent Fe,Mn,Co,Ni and Cu. Optimizing of cluster of M2O2 shows that energy of Cu2O2 is the largest, so its active of catalytic is best. this is the same as result of experiment. Their price orbit and deep electron in adsorbing O3 after show d electron of Cu transfer to p orbit of O, p orbit of O has small electron transferring to d orbit of Cu. It scans potential energy of cluster of Cu2O2,its result show O3 is easier adsorbed in vertical bridge than parallel bridge.It established samdwich model of CuO(110)(1×1) in which O3 adsorbed with vertical way by using Materials Studio software. Its Optimizing of result shows that after O₃ adsorbed, S and P state density of O3 have large changes, energy strip appears concatenation. d state density of Cu has also change, but the bound of energy strip get smaller, the bond of adsorption O-Cu is because of d electron of Cu transfering to p and s orbit of O. this is the same as calculation of Gaussian 03.Applying analyse of type correlation to choose variable and 3 layers (M-N-1) BP neural networks simulate QSAR to O₃ of vertical bridge adsorbing in the cluster of Cu2O2,to O₃ of parallel bridge adsorbing in the cluster of Cu2O2,and to O3 of vertical bridge adsorbing in the cluster of Cu4O4,respectively. The result of simulation makes know coefficient correlation of vaule of expectation and vaule of output about BP neural networks is larger 0.9,and the QSAR is BP7-7-1.