International Journal of
Physical Sciences

  • Abbreviation: Int. J. Phys. Sci.
  • Language: English
  • ISSN: 1992-1950
  • DOI: 10.5897/IJPS
  • Start Year: 2006
  • Published Articles: 2572

Full Length Research Paper

Theoretical studies of CO converted to CH3OH by ZINDO/1-DFT methods

Leila Mahdavian
  • Leila Mahdavian
  • Department of Chemistry, Doroud Branch, Islamic Azad University, P.O. Box: 133. Doroud Iran.
  • Google Scholar

  •  Received: 17 July 2014
  •  Accepted: 25 November 2014
  •  Published: 16 December 2014


The aim of this study is to simulate co-catalysts of titanium nitride nanotubes (TiN-NTs) with Cu nano-particles for converting carbon monoxide (CO) and water into methanol. This method may provide a new way to reduce carbon-monoxide levels in the atmosphere rising due to our planet's heavy use of fossil fuels as well as to produce alternative fuels. Using TiN-NTs has shown the efficiency to remove CO from the atmosphere. There are four positions for CO and TiN-NTs (4, 4) that we have investigated, passing of CO endohedrally and between the nanotubes. We study the structural, total energy, thermodynamic and conductive properties of converted CO on Cu nano-particles in TiN-NTs to methanol. The electronic and geometric structures and thermodynamic properties are quantum mechanically calculated for these situations by DFT methods at the semi-empirical ZINDO/1 level, B3LYP/6-31G basis sets. The thermodynamic properties show which interactions are endothermic. The heat of exhaust can be used for CO conversion to CH3OH or other products.
Key words: Carbon monoxide (CO), Methanol, Titanium nitride nanotubes (TiN-NTs), ZINDO/1, environment.