Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles

Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The results show that, the adsorption of NO2 molecule on N-doped nanoparticles is more energetically favorable than the adsorption of NO2 molecule on the pure TiO2 nanoparticles. However, on the base of the obtained results, the N-doped TiO2 nanoparticles can be used in NO2 sensing and removing applications.

Density functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles Keywords:

Density Functional Theory (DFT) , Titanium dioxide , Nitrogen dioxide , Mulliken analysis , Density of states , Band Structure