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

Prekajski-Đorđević, Marija D.; Vukoje, Ivana D.; Lazić, Vesna M.; Đorđević, Vesna R.; Sredojević, Dušan; Dostanić, Jasmina; Lončarević, Davor; Ahrenkiel, Scott Phillip; Belić, Milivoj R.; Nedeljković, Jovan

doi:10.1016/j.matchemphys.2019.121816

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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 estima...

Keywords:

Interfacial charge transfer complex / CeO2 / Bidentate benzene derivatives / Density functional theory / Visible-light-responsive material

Source:
Materials Chemistry and Physics, 2019, 236, 121816-

Funding / projects:

Materials of Reduced Dimensions for Efficient Light Harvesting and Energy conversion (RS-45020)
Qatar National Research Fund [8-028-1-001]

DOI: 10.1016/j.matchemphys.2019.121816

ISSN: 0254-0584; 1879-3312

WoS: 000484645900047

Scopus: 2-s2.0-85068524873

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TY - JOUR
AU - Prekajski-Đorđević, Marija D.
AU - Vukoje, Ivana D.
AU - Lazić, Vesna M.
AU - Đorđević, Vesna R.
AU - Sredojević, Dušan
AU - Dostanić, Jasmina
AU - Lončarević, Davor
AU - Ahrenkiel, Scott Phillip
AU - Belić, Milivoj R.
AU - Nedeljković, Jovan
PY - 2019
UR - https://vinar.vin.bg.ac.rs/handle/123456789/8387
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. © 2019
T2 - Materials Chemistry and Physics
T1 - Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study
VL - 236
SP - 121816
DO - 10.1016/j.matchemphys.2019.121816
ER -

@article{
author = "Prekajski-Đorđević, Marija D. and Vukoje, Ivana D. and Lazić, Vesna M. and Đorđević, Vesna R. and Sredojević, Dušan and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Belić, Milivoj R. and Nedeljković, Jovan",
year = "2019",
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. © 2019",
journal = "Materials Chemistry and Physics",
title = "Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study",
volume = "236",
pages = "121816",
doi = "10.1016/j.matchemphys.2019.121816"
}

Prekajski-Đorđević, M. D., Vukoje, I. D., Lazić, V. M., Đorđević, V. R., Sredojević, D., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Belić, M. R.,& Nedeljković, J.. (2019). Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study. in Materials Chemistry and Physics, 236, 121816.
https://doi.org/10.1016/j.matchemphys.2019.121816

Prekajski-Đorđević MD, Vukoje ID, Lazić VM, Đorđević VR, Sredojević D, Dostanić J, Lončarević D, Ahrenkiel SP, Belić MR, Nedeljković J. Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study. in Materials Chemistry and Physics. 2019;236:121816.
doi:10.1016/j.matchemphys.2019.121816 .

Prekajski-Đorđević, Marija D., Vukoje, Ivana D., Lazić, Vesna M., Đorđević, Vesna R., Sredojević, Dušan, Dostanić, Jasmina, Lončarević, Davor, Ahrenkiel, Scott Phillip, Belić, Milivoj R., Nedeljković, Jovan, "Electronic structure of surface complexes between CeO2 and benzene derivatives: A comparative experimental and DFT study" in Materials Chemistry and Physics, 236 (2019):121816,
https://doi.org/10.1016/j.matchemphys.2019.121816 . .