Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study

Marija Prekajski Đorđević, Ivana Vukoje, Vesna Lazić, Vesna Đorđević, Dušan Sredojević, Jasmina Dostanić, Davor Lončarević, S. Phillip Ahrenkiel, Milivoj R. Belić, Jovan M. Nedeljković*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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 to estimate the alignment of energy levels of various inorganic/organic hybrids. A reasonably good agreement between calculated values and experimental data was found.

Original languageEnglish
Article number121816
JournalMaterials Chemistry and Physics
Volume236
DOIs
Publication statusPublished - 1 Oct 2019
Externally publishedYes

Keywords

  • Bidentate benzene derivatives
  • CeO
  • Density functional theory
  • Interfacial charge transfer complex
  • Visible-light-responsive material

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