مشخصات پژوهش

We have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and N-doped TiO2 anatase nanoparticles. We have geometrically optimized the constructed undoped and N-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. For TiO 2 anatase nanoparticles, the binding site is preferentially located on the fivefold coordinated titanium sites. However, we have mainly studied the interaction of NH 3 molecule over the fivefold coordinated titanium sites including the bond lengths, bond angles, adsorption energies, density of states (DOSs) and molecular orbitals. The results indicated that the adsorption of NH 3 molecule on the N-doped nanoparticles is energetically more favorable than the adsorption on the undoped one, suggesting the strong adsorption of NH 3 molecule on the N-doped nanoparticles. Adsorption on the N-doped nanoparticles leads to the more stable and favorable complexes. Our theoretical work represents that the N-doped nanoparticles have higher sensing capability than the pristine ones to remove the hazardous NH 3 molecules from the environment.