DFT investigation of NH3 gas interactions on TeO2 nanostructures
作者： V. Nagarajan , R. Chandiramouli
DOI: 10.1016/J.PNSC.2016.03.010
关键词: Basis set 、 Mulliken population analysis 、 Band gap 、 Physical chemistry 、 Density functional theory 、 Ionization energy 、 Materials science 、 Electron affinity 、 Computational chemistry 、 Adsorption 、 Nanostructure
摘要: Abstract The structural, electronic and adsorption properties of NH 3 on pristine, Sn F substituted TeO 2 nanostructures were investigated using density functional theory with B3LYP/LanL2DZ basis set. incorporated explained ionization potential, HOMO–LUMO gap electron affinity. dipole moment point group rutile also reported. structural stability in terms formation energy. studied the proper sites materials identified discussed suitable parameters such as energy, gap, Mulliken population analysis average energy variation. results show that substitution fluorine nanostructure enhances mixed gas environment.
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