DFT investigation on structural stability, electronic properties and CO adsorption characteristics on anatase and rutile TiO2 nanostructures

The structural stability, electronic properties and adsorption characteristics of CO on anatase and rutile TiO2 nanostructures are investigated through density functional theory and successfully optimized using B3LYP/LanL2DZ basis set. Structural stability of anatase and rutile phases of TiO2 nanostructures are discussed in terms of calculated energy. The electronic properties are examined using HOMO–LUMO gap, electron affinity and ionization potential. Point symmetry and dipole moment of TiO2 nanostructures are also studied. The present study provides the insights on adsorption of CO on TiO2 nanostructures which can be fine-tuned with substitution impurities such as Zr and F in TiO2 nanostructures. The adsorption characteristics of CO on TiO2 nanostructures are also confirmed by density of states spectrum and Mulliken population analysis. The present work provides a clear vision to tailor anatase and rutile phases of TiO2 nanostructures and to enhance the adsorption properties of CO.