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Qatar National Research Fund - NPRP grant (7-245-1-035)

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Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study

Đorđević, Vesna R.; Sredojević, Dušan; Dostanić, Jasmina; Lončarević, Davor; Ahrenkiel, Scott Phillip; Švrakić, Nenad M.; Brothers, Edward N.; Belić, Milivoj R.; Nedeljković, Jovan

(2019)

TY  - JOUR
AU  - Đorđević, Vesna R.
AU  - Sredojević, Dušan
AU  - Dostanić, Jasmina
AU  - Lončarević, Davor
AU  - Ahrenkiel, Scott Phillip
AU  - Švrakić, Nenad M.
AU  - Brothers, Edward N.
AU  - Belić, Milivoj R.
AU  - Nedeljković, Jovan
PY  - 2019
UR  - https://linkinghub.elsevier.com/retrieve/pii/S1387181118303639
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7763
AB  - Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible spectral region. Comprehensive microstructural characterization involving transmission electron microscopy, X-ray diffraction analysis, and nitrogen adsorption–desorption isotherms, revealed that γ-crystalline alumina powders consist of mesoporous particles in the size range from 0.1 to 0.3 μm, with specific surface area of 54.8 m2/g, and pore radius between 3 and 4 nm. The attachment of catecholate-type of ligands (catechol, caffeic acid, gallic acid, dopamine and 2,3-dihydroxy naphthalene), salicylate-type of ligands (salicylic acid and 5-amino salicylic acid), and ascorbic acid, to the surface such γ-Al2O3 particles leads to the formation of colored powders and activates their absorption in visible-light spectral region. To the best of our knowledge, similar transformation of an insulator (Al2O3), with the band gap energy of 8.7 eV, into a semiconductor-like hybrid material with tunable optical properties has not been reported in the literature before. The density functional theory (DFT) calculations with periodic boundary conditions were performed in order to estimate the energy gaps of various inorganic/organic hybrids. The calculated values compare well with the experimental data. The good agreement between the calculated and experimentally determined band gaps was found, thus demonstrating predictive ability of the theory when proper model is used.
T2  - Microporous and Mesoporous Materials
T1  - Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
VL  - 273
SP  - 41
EP  - 49
DO  - 10.1016/j.micromeso.2018.06.053
ER  - 
@article{
author = "Đorđević, Vesna R. and Sredojević, Dušan and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Švrakić, Nenad M. and Brothers, Edward N. and Belić, Milivoj R. and Nedeljković, Jovan",
year = "2019",
abstract = "Surface modification of Al2O3 powders, prepared using reproducible sol-gel synthetic route with small colorless organic molecules, induces charge transfer complex formation and the appearance of absorption in the visible spectral region. Comprehensive microstructural characterization involving transmission electron microscopy, X-ray diffraction analysis, and nitrogen adsorption–desorption isotherms, revealed that γ-crystalline alumina powders consist of mesoporous particles in the size range from 0.1 to 0.3 μm, with specific surface area of 54.8 m2/g, and pore radius between 3 and 4 nm. The attachment of catecholate-type of ligands (catechol, caffeic acid, gallic acid, dopamine and 2,3-dihydroxy naphthalene), salicylate-type of ligands (salicylic acid and 5-amino salicylic acid), and ascorbic acid, to the surface such γ-Al2O3 particles leads to the formation of colored powders and activates their absorption in visible-light spectral region. To the best of our knowledge, similar transformation of an insulator (Al2O3), with the band gap energy of 8.7 eV, into a semiconductor-like hybrid material with tunable optical properties has not been reported in the literature before. The density functional theory (DFT) calculations with periodic boundary conditions were performed in order to estimate the energy gaps of various inorganic/organic hybrids. The calculated values compare well with the experimental data. The good agreement between the calculated and experimentally determined band gaps was found, thus demonstrating predictive ability of the theory when proper model is used.",
journal = "Microporous and Mesoporous Materials",
title = "Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study",
volume = "273",
pages = "41-49",
doi = "10.1016/j.micromeso.2018.06.053"
}
Đorđević, V. R., Sredojević, D., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Švrakić, N. M., Brothers, E. N., Belić, M. R.,& Nedeljković, J.. (2019). Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. in Microporous and Mesoporous Materials, 273, 41-49.
https://doi.org/10.1016/j.micromeso.2018.06.053
Đorđević VR, Sredojević D, Dostanić J, Lončarević D, Ahrenkiel SP, Švrakić NM, Brothers EN, Belić MR, Nedeljković J. Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. in Microporous and Mesoporous Materials. 2019;273:41-49.
doi:10.1016/j.micromeso.2018.06.053 .
Đorđević, Vesna R., Sredojević, Dušan, Dostanić, Jasmina, Lončarević, Davor, Ahrenkiel, Scott Phillip, Švrakić, Nenad M., Brothers, Edward N., Belić, Milivoj R., Nedeljković, Jovan, "Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study" in Microporous and Mesoporous Materials, 273 (2019):41-49,
https://doi.org/10.1016/j.micromeso.2018.06.053 . .
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