Leila Mahdavian - Department of Chemistry, Doroud Branch, Islamic Azad University, Doroud, Iran

The CO and CO2 effects are global warming, acid rain, limit visibility, decreases UV radiation; yellow/black color over cities and so on. In this study, convention of CO2 and H2O to CH4 and O2 near TiN- nanotube with Cu-nanoparticle calculated by Density Functional Theory (DFT) methods. We have studied the structural, total energy, thermodynamic properties of these systems at room temperature. All the geometry optimization structures were carried out using GAMESS program package under Linux. DFT optimized theirintermediates and transient states. The results have shown a sensitivity enhancement in resistance and capacitance when CO2 and H2O are converted to CH4 and O2.TiN-nanotube used photo-catalytic reactivity for the reduction of CO2 with H2O to form CH4 and O2 at 298K. The calculations are done in state them between of three TiN-nanotubes near Cu-nanoparticle. The calculation shown which heat reaction formation (ΔH) is endothermic for this reaction. This reaction needs to sun, photo active or other energy in the presence of visible light for doing.

CO2 and H2O, CH4 and O2, TiN- nanotube, Waste Pollution, ZINDO/1-DFT