Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study
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2019
Authors
Prekajski Đorđević, Marija
Vukoje, Ivana

Lazić, Vesna

Đorđević, Vesna

Sredojević, Dušan

Dostanić, Jasmina

Lončarević, Davor

Ahrenkiel, Scott Phillip

Belić, Milivoj

Nedeljković, Jovan M.

Article (Published version)

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Show full item recordAbstract
Surface modification of CeO2 nano-powder, synthesized by a self-propagating room temperature method with
salicylate-type ligands (salicylic acid and 5-aminosalicylic acid) as well as catecholate-type ligands (catechol,
3,4-dihydroxybenzoic acid, caffeic acid and 2,3-dihydroxy naphthalene), induces the appearance of absorption in
the visible spectral region due to the interfacial charge transfer (ICT) complex formation. Thorough characterization
involving transmission electron microscopy, XRD analysis, and nitrogen adsorption-desorption isotherms,
revealed that loosely agglomerated CeO2 particles of the size ranging from 2 to 4 nm have cubic fluorite structure
and specific surface area of 140 m2/g. The attachment of salicylate- and catecholate-type of ligands to the surface
of CeO2 powders leads to the formation of colored powders with tunable absorption in the visible spectral region.
The density functional theory calculations with properly design model systems were performed t...o estimate the
alignment of energy levels of various inorganic/organic hybrids. A reasonably good agreement between calculated
values and experimental data was found.
Keywords:
Interfacial charge transfer complex / CeO2 / Bidentate benzene derivatives / Density functional theory / Visible-light-responsive materialSource:
Materials Chemistry and Physics, 2019, 236, 121816-Publisher:
- England : Elsevier
Projects:
DOI: 10.1016/j.matchemphys.2019.121816
ISSN: 02540584; 1879-3312