Quantum Chemical Study of Water Molecule Adsorption on the Nitrogen-Doped Titania Thin Films View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2017-09-05

AUTHORS

O. Smirnova , A. Grebenyuk , O. Linnik , V. Lobanov

ABSTRACT

The total energy values of the optimized geometrical structures of different sized TiO2 and TiO2(N) cluster models (including 14 to 21 titanium atoms) were calculated using density functional theory (DFT) method and the hybrid B3LYP functional with basis set 6-31G(d,p). The calculations have shown that the introduction of nitrogen atoms into the matrix reduces the band gap width. Increasing the cluster size (Ti21H8O46) does not improve the coincidence between experimental and theoretical data. Nitrogen doping leads to growth of the hydrophobic properties of surface of the titania films. More... »

PAGES

603-609

Book

TITLE

Nanophysics, Nanomaterials, Interface Studies, and Applications

ISBN

978-3-319-56244-5
978-3-319-56422-7

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-3-319-56422-7_45

DOI

http://dx.doi.org/10.1007/978-3-319-56422-7_45

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1091476447


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