51. TeO2 nanostructures as a NO2 sensor: DFT investigation.
- Author
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Nagarajan, V. and Chandiramouli, R.
- Subjects
NANOSTRUCTURES ,TELLURIUM compounds ,NITROGEN dioxide ,DENSITY functional theory ,COMPUTATIONAL chemistry - Abstract
The structural stability, electronic properties and adsorption characteristics of NO 2 on TeO 2 nanostructures are studied using density functional theory. Pure, Se and F substituted TeO 2 nanostructures are optimized utilizing B3LYP/LanL2DZ basis set. Structural stability of TeO 2 nanostructures are discussed in terms of calculated energy. The electronic properties of TeO 2 nanostructures are analyzed with HOMO–LUMO gap, ionization potential and electron affinity. Dipole moment and point symmetry of TeO 2 nanostructures are also reported. The outcome of the present work gives clear insights to the adsorption characteristics of NO 2 on TeO 2 nanostructures. NO 2 adsorption characteristics can be fine-tuned through proper substitution impurity such as Se and F on TeO 2 nanostructures. The adsorption characteristics of NO 2 on TeO 2 are also discussed by Mulliken population analysis and density of states spectrum. The possible adsorption sites of NO 2 on TeO 2 nanostructure are identified. The impurity substituted TeO 2 nanostructures enhance the sensing characteristics towards NO 2 in mixed gas environment. [ABSTRACT FROM AUTHOR]
- Published
- 2014
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