Density functional theory study of the adsorption of toxic large molecules on nitrogen modified TiO2 anatase nanoparticles

Document Type : Original Article


1 Department of chemistry, Azarbaijan Shahid Madani University

2 Department of Chemistry, Azarbaijan Shahid Madani University


First principles calculations were performed to study the adsorption behaviors of  large organic molecules on the pristine and N-doped TiO2 anatase articles. Both oxygen and nitrogen in the  molecule  can  react with the TiO2 nanoparticle strongly. Thus, the binding sites were located on the oxygen or nitrogen atom of the molecule, while on the TiO2 nanoparticle the binding site occurs on the five folld coordinated titanium atoms.  It was found that the adsorption on the N-doped TiO2 is more favorable in energy than the adsorption  on  the  undoped  one,  indicating  the  high  sensitivity  of  N-doped  TiO2 nanoparticles  towards  molecule  molecules.  It  means  a  dominant  effect  of  nitrogen doping on the adsorption properties of pristine TiO2. The large overlaps in the PDOS spectra of the oxygen and nitrogen atoms of the  molecule  and titanium atom of TiO2 represent a forming Ti-O and Ti-N bonds between them.


Volume 1, Issue 1 - Serial Number 1
1 February
February 2018
Pages 43-57
  • Receive Date: 27 November 2017
  • Revise Date: 08 December 2017
  • Accept Date: 24 January 2018
  • First Publish Date: 01 February 2018