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The structural, electronic and adsorption properties of NH_3 on pristine, Sn and F substituted TeO_2 nanostructures were investigated using density functional theory with B3LYP/Lan L2 DZ basis set. The electronic properties of pristine, Sn and F incorporated TeO_2 nanostructures were explained with ionization potential, HOMO–LUMO gap and electron af fi nity. The dipole moment and point group of rutile TeO_2 nanostructures were also reported. The structural stability of pristine, Sn and F substituted TeO_2 nanostructures were investigated in terms of formation energy. The adsorption properties of NH3 on TeO_2 were studied and the proper adsorption sites of NH_3 on TeO_2 materials were identi fi ed and discussed with the suitable parameters such as adsorption energy, HOMO–LUMO gap, Mulliken population analysis and average energy gap variation. The results show that the substitution of fl uorine in TeO_2 nanostructure enhances NH3 adsorption properties in mixed gas environment.
The structural, electronic and adsorption properties of NH 3 on pristine, Sn and F substituted TeO 2 nanostructures were investigated using density functional theory with B3LYP / Lan L2 DZ basis set. The electronic properties of pristine, Sn and F incorporated TeO 2 nanostructures were explained with ionization potential The structural stability of pristine, Sn and F substituted TeO 2 nanostructures were investigated in terms of formation energy. The adsorption properties of NH 3, HOMO-LUMO gap and electron af fi nity. The dipole moment and point group of rutile TeO 2 nanostructures were also reported. on TeO 2 were studied and the proper adsorption sites of NH 3 on TeO 2 materials were identi fi ed and discussed with the suitable parameters such as adsorption energy, HOMO-LUMO gap, Mulliken population analysis and average energy gap variation. The results show that the substitution of fl uorine in TeO_2 nanostructure enhances NH3 adsorption properties in mixed gas environment.