Molecular adsorption study of nicotine on the nitrogen doped TiO₂ anatase nanoparticles: Insights from van der Waals corrected DFT computations

Abstract

1182-1191The interaction of nicotine with undoped and nitrogen-doped TiO2 anatase nanoparticles is investigated by density functional theory studies. The results indicate that the interaction between nicotine and N-doped TiO2 nanoparticles is stronger than that between nicotine and pristine TiO2 nanoparticles, which suggests nitrogen doping helps to strengthen the interaction of nicotine with TiO2 nanoparticles. In other words, the doping of nitrogen atom promotes the interaction of nicotine with TiO2 nanoparticles. It is found that the nitrogen atom of nicotine molecule tends to be strongly adsorbed on the five-fold coordinated titanium site of N-doped anatase nanoparticles. By including van der Waals interactions between nicotine molecule and TiO2, it is found that the adsorption on the N-doped TiO2 is energetically more favorable than that on the pristine one. The projected density of states analysis indicates the formation of chemical bond between nitrogen atom of nicotine and titanium atom of nanoparticle. These results offer a theoretical basis and general understanding of the interaction of TiO2 nanoparticles with nicotine, suggesting potential applications of N-doped TiO2 nanoparticles in designing of novel sensors and removers for nicotine detection