caa a22 4500 605511497 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2740-z doi (NATIONALLICENCE)springer-10.1007/s00894-015-2740-z Mahdavian Leila Department of Chemistry, Doroud Branch, Islamic Azad University, PO Box: 133, Doroud, Iran aut Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels [Elektronische Daten] [Leila Mahdavian] 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 298K. 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. Springer-Verlag Berlin Heidelberg, 2015 Carbon dioxide nationallicence Hydrocarbon fuels nationallicence TiN-nanotube nationallicence Environment nationallicence ZINDO/1 nationallicence Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-6 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2740-z text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2740-z text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Mahdavian Leila Department of Chemistry, Doroud Branch, Islamic Azad University, PO Box: 133, Doroud, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-6 1610-2940 21:7<1 2015 21 894