Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
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2019
Authors
Ðorđević, V.Sredojević, Dušan

Dostanić, Jasmina

Lončarević, Davor

Ahrenkiel, Scott Phillip

Švrakić, N.
Brothers, E.
Belić, Milivoj

Nedeljković, Jovan M.

Article (Published version)

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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 transfo...rmation 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.
Keywords:
Al2O3 / Bidentate benzene derivatives / Charge transfer complex / Density functional theory / Visible light responsive materialSource:
Microporous and Mesoporous Materials, 2019, 273, 41-49Publisher:
- Elsevier
Funding / projects:
DOI: 10.1016/j.micromeso.2018.06.053
ISSN: 1387-1811
WoS: 000448091200006
Scopus: 2-s2.0-85049334142
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IHTMTY - JOUR AU - Ðorđević, V. AU - Sredojević, Dušan AU - Dostanić, Jasmina AU - Lončarević, Davor AU - Ahrenkiel, Scott Phillip AU - Švrakić, N. AU - Brothers, E. AU - Belić, Milivoj AU - Nedeljković, Jovan M. PY - 2019 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/2505 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. PB - Elsevier 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 = "Ðorđević, V. and Sredojević, Dušan and Dostanić, Jasmina and Lončarević, Davor and Ahrenkiel, Scott Phillip and Švrakić, N. and Brothers, E. and Belić, Milivoj and Nedeljković, Jovan M.", 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.", publisher = "Elsevier", 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" }
Ðorđević, V., Sredojević, D., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Švrakić, N., Brothers, E., Belić, M.,& Nedeljković, J. M.. (2019). Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. in Microporous and Mesoporous Materials Elsevier., 273, 41-49. https://doi.org/10.1016/j.micromeso.2018.06.053
Ðorđević V, Sredojević D, Dostanić J, Lončarević D, Ahrenkiel SP, Švrakić N, Brothers E, Belić M, Nedeljković JM. 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 .
Ðorđević, V., Sredojević, Dušan, Dostanić, Jasmina, Lončarević, Davor, Ahrenkiel, Scott Phillip, Švrakić, N., Brothers, E., Belić, Milivoj, Nedeljković, Jovan M., "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 . .