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Abstract
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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.
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