International Journal of Nano Dimension (Int. J. Nano Dimens.) A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices Volume 7 (2016) Issue 4, December 2016 2024 02 28 A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices 10.7508/ijnd.2016.04.010 EN A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices 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 TiO2 anatase nanoparticles, the binding site is preferentially located on the fivefold coordinated titanium sites. However, we have mainly studied the interaction of NH3 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 NH3 molecule on the N-doped nanoparticles is energetically more favorable than the adsorption on the undoped one, suggesting the strong adsorption of NH3 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 NH3 molecules from the environment. A theoretical study on the adsorption behaviors of Ammonia molecule on N-doped TiO2 anatase nanoparticles: Applications to gas sensor devices 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 TiO2 anatase nanoparticles, the binding site is preferentially located on the fivefold coordinated titanium sites. However, we have mainly studied the interaction of NH3 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 NH3 molecule on the N-doped nanoparticles is energetically more favorable than the adsorption on the undoped one, suggesting the strong adsorption of NH3 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 NH3 molecules from the environment. Journal Article 2024 02 28 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 TiO2 anatase nanoparticles, the binding site is preferentially located on the fivefold coordinated titanium sites. However, we have mainly studied the interaction of NH3 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 NH3 molecule on the N-doped nanoparticles is energetically more favorable than the adsorption on the undoped one, suggesting the strong adsorption of NH3 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 NH3 molecules from the environment.