Carboxylic species adsorption on TiO2 nanoparticles

We present the results of a quantum-chemical study of the interface formed by titania nanoparticles and a set of carboxylic moieties, namely, benzoic and bi-isonicotinic acids and a tris-(2, 2'-dcbipyridine) Fe (II) complex placed on the surface of either rutile or anatase polymorphs. The calculations were performed in the spd basis using semiempirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the geometry optimization of the adsorbed molecules on the surface, as well as to the adsorption mechanism and the energy of adsorption. © Nauka/Interperiodica 2007.

Authors
Sheka E.F. 1 , Nikitina E.A. 1 , Zayets V.A. 2 , Ginzburg I.Ya.2 , Schoonman J.3
Journal
Physics of the Solid State
Number of issue
1
Language
English
Pages
154-163
Status
Published
Link
External link
DOI
10.1134/S1063783407010258
Volume
49
Year
2007
Organizations
  • 1 Peoples Friendship University of Russia, Moscow, 117302, Russian Federation
  • 2 Institute of Chemical Physics Problems, Russian Academy of Sciences, Chernogolovka, Moscow oblast 142432, Russian Federation
  • 3 Delft University of Technology, Laboratory for Inorganic Chemistry, Delft, Netherlands
Date of creation
19.10.2018
Date of change
19.10.2018
Short link
https://repository.rudn.ru/en/records/article/record/3288/
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