TY - JOUR
T1 - Electronic structure of surface complexes between CeO2 and benzene derivatives
T2 - A comparative experimental and DFT study
AU - Đorđević, Marija Prekajski
AU - Vukoje, Ivana
AU - Lazić, Vesna
AU - Đorđević, Vesna
AU - Sredojević, Dušan
AU - Dostanić, Jasmina
AU - Lončarević, Davor
AU - Ahrenkiel, S. Phillip
AU - Belić, Milivoj R.
AU - Nedeljković, Jovan M.
N1 - Publisher Copyright:
© 2019
PY - 2019/10/1
Y1 - 2019/10/1
N2 - 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.
AB - 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.
KW - Bidentate benzene derivatives
KW - CeO
KW - Density functional theory
KW - Interfacial charge transfer complex
KW - Visible-light-responsive material
UR - http://www.scopus.com/inward/record.url?scp=85068524873&partnerID=8YFLogxK
U2 - 10.1016/j.matchemphys.2019.121816
DO - 10.1016/j.matchemphys.2019.121816
M3 - Article
AN - SCOPUS:85068524873
SN - 0254-0584
VL - 236
JO - Materials Chemistry and Physics
JF - Materials Chemistry and Physics
M1 - 121816
ER -