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

Abstract

The 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.