title: Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels.
abstract: In this study, conversion of CO2 and H2O to CH3OH or CH4 on Cu-nanoparticles in TiN- nanotubes was optimized by density functional theory (DFT) methods. DFT optimized the intermediates and transient states using the GAMESS program package, but the structures, total energy, and thermodynamic properties were calculated by semi-empirical methods using ZINDO/1 at room temperature. The results show a sensitivity enhancement in resistance and capacitance when CO2 and H2O are converted to CH3OH and other products. TiN-nanotubes use photo-catalytic reactivity for the reduction of CO2 and H2O to form CH3OH or CH4 at 298 K. The endohedral location of interaction of these reactants in TiN-nanotubes with Cu-nanoparticles was investigated. Calculations show that these processes were endothermic, thus the reactions need solar or other energies in the presence of visible light to progress favorably.
authors.affiliation: Department of Chemistry, Doroud Branch, Islamic Azad University, PO Box: 133, Doroud, Iran, Mahdavian_leila@yahoo.com.
authors.forename: Leila
authors.initials: L
authors.lastname: Mahdavian