DFT investigation of NH3 gas interactions on TeO2 nanostructures

• Main Authors: V. Nagarajan, R. Chandiramouli
• Format: Article
• Language: English
• Published: Elsevier 2016-04-01
• Series: Progress in Natural Science: Materials International
• Subjects: TeO2; Gas sensing; Adsorption; Mulliken charge; Dipole moment; Energy gap
• Online Access: http://www.sciencedirect.com/science/article/pii/S1002007116300107

The structural, electronic and adsorption properties of NH3 on pristine, Sn and F substituted TeO2 nanostructures were investigated using density functional theory with B3LYP/LanL2DZ basis set. The electronic properties of pristine, Sn and F incorporated TeO2 nanostructures were explained with ionization potential, HOMO–LUMO gap and electron affinity. The dipole moment and point group of rutile TeO2 nanostructures were also reported. The structural stability of pristine, Sn and F substituted TeO2 nanostructures were investigated in terms of formation energy. The adsorption properties of NH3 on TeO2 were studied and the proper adsorption sites of NH3 on TeO2 materials were identified 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 fluorine in TeO2 nanostructure enhances NH3 adsorption properties in mixed gas environment.