Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study
Само за регистроване кориснике
2019
Аутори
Đorđević, Vesna R.Sredojević, Dušan
Dostanić, Jasmina
Lončarević, Davor
Ahrenkiel, Scott Phillip
Švrakić, Nenad M.
Brothers, Edward N.
Belić, Milivoj R.
Nedeljković, Jovan
Чланак у часопису (Објављена верзија)
,
© 2018 Elsevier Inc.
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Al2O3 / bidentate benzene derivatives / charge transfer complex / density functional theory / visible light responsive materialИзвор:
Microporous and Mesoporous Materials, 2019, 273, 41-49Финансирање / пројекти:
- Материјали редуковане димензионалности за ефикасну апсорпцију светлости и конверзију енергије (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45020)
- Qatar National Research Fund - NPRP grant (7-665-1-125)
- Qatar National Research Fund - NPRP grant (7-245-1-035)
DOI: 10.1016/j.micromeso.2018.06.053
ISSN: 1387-1811
WoS: 000448091200006
Scopus: 2-s2.0-85049334142
URI
https://linkinghub.elsevier.com/retrieve/pii/S1387181118303639https://vinar.vin.bg.ac.rs/handle/123456789/7763
Колекције
Институција/група
VinčaTY - 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 - https://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 . .