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

Vesna Ðorđević, Dušan N. Sredojević, Jasmina Dostanić, Davor Lončarević, S. Phillip Ahrenkiel, Nenad Švrakić, Edward Brothers, Milivoj Belić, Jovan M. Nedeljković

Research output: Contribution to journalArticle

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.

LanguageEnglish
Pages41-49
Number of pages9
JournalMicroporous and Mesoporous Materials
Volume273
DOIs
Publication statusPublished - 1 Jan 2019

Fingerprint

electromagnetic absorption
Powders
Light absorption
Density functional theory
Salicylic acid
Energy gap
Salicylic Acid
density functional theory
acids
Ligands
Gallic Acid
Acids
Salicylates
Aluminum Oxide
Ascorbic acid
Hybrid materials
Naphthalene
salicylates
Specific surface area
dopamine

Keywords

  • AlO
  • Bidentate benzene derivatives
  • Charge transfer complex
  • Density functional theory
  • Visible light responsive material

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials

Cite this

Ðorđević, V., Sredojević, D. N., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Švrakić, N., ... Nedeljković, J. M. (2019). Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study. Microporous and Mesoporous Materials, 273, 41-49. https://doi.org/10.1016/j.micromeso.2018.06.053

Visible light absorption of surface-modified Al2O3 powders : A comparative DFT and experimental study. / Ðorđević, Vesna; Sredojević, Dušan N.; Dostanić, Jasmina; Lončarević, Davor; Ahrenkiel, S. Phillip; Švrakić, Nenad; Brothers, Edward; Belić, Milivoj; Nedeljković, Jovan M.

In: Microporous and Mesoporous Materials, Vol. 273, 01.01.2019, p. 41-49.

Research output: Contribution to journalArticle

Ðorđević, V, Sredojević, DN, Dostanić, J, Lončarević, D, Ahrenkiel, SP, Švrakić, N, Brothers, E, Belić, M & Nedeljković, JM 2019, 'Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study' Microporous and Mesoporous Materials, vol. 273, pp. 41-49. https://doi.org/10.1016/j.micromeso.2018.06.053
Ðorđević, Vesna ; Sredojević, Dušan N. ; Dostanić, Jasmina ; Lončarević, Davor ; Ahrenkiel, S. Phillip ; Švrakić, Nenad ; Brothers, Edward ; Belić, Milivoj ; Nedeljković, Jovan M. / Visible light absorption of surface-modified Al2O3 powders : A comparative DFT and experimental study. In: Microporous and Mesoporous Materials. 2019 ; Vol. 273. pp. 41-49.
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