Materials synthesis, characterization and DFT calculations of the visible-light-active perovskite-like barium bismuthate Ba1.264(4)Bi1.971(4)O4 photocatalyst : научное издание | Научно-инновационный портал СФУ

Materials synthesis, characterization and DFT calculations of the visible-light-active perovskite-like barium bismuthate Ba1.264(4)Bi1.971(4)O4 photocatalyst : научное издание

Тип публикации: статья из журнала

Год издания: 2020

Идентификатор DOI: 10.1039/c9tc06457e

Ключевые слова: Order, Triplet, Clustering

Аннотация: A perovskite-like barium bismuthate of the BaBi2O4 class, Ba1.264(4)Bi1.971(4)O4, has been prepared by solid-state synthesis and subsequently characterized by a number of experimental techniques (XPS, DRS, SEM, EDX and Raman spectroscopy), as well as by a DFT computational approach using the GGA Perdew-Burke-Ernzerhof (PBE) density functional to determine the energy band structure. XRD peaks were indexed to a rhombohedral cell (R3m) with parameters close to Ba0.156Bi0.844O1.422 (i.e., to Ba0.439Bi2.374O4), which upon Rietveld refinement gave Ba1.264(4)Bi1.971(4)O4. The Bi-O bond lengths determined from this refinement (1.86 and 2.31 Å) accorded with the bond lengths estimated from Raman spectra (1.97 and 2.26 Å). DFT calculations revealed the bismuthate to display two bandgaps that correspond to lower-energy indirect (2.28 eV) and to higher-energy direct (2.36 eV) electronic transitions in good agreement with the experimental bandgaps of 2.26 eV and 2.43 eV, respectively, from Tauc plots of DRS spectra. Relative to the indirect bandgap energy of 2.26 eV, the energies of the valence band and of the conduction band were, respectively, +1.14 eV and -1.12 eV. The photoactivity of Ba1.264(4)Bi1.971(4)O4 was examined toward the photoreduction of the greenhouse gas CO2 in aqueous media photoelectrochemically yielding alcohols and alkanes, while in the gas phase in an infrared cell reactor the products were carbon monoxide and alkanes. This journal is © The Royal Society of Chemistry. Barium; Barium compounds; Bond length; Carbon monoxide; Density functional theory; Energy gap; Greenhouse gases; Hydrocarbons; Paraffins; Perovskite; Rietveld refinement; Computational approach; Density functionals; Electronic transition; Experimental techniques; Materials synthesis; Perdew-burke-ernzerhof; Rhombohedral cells; Solid-state synthesis; Bismuth compounds

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Издание

Журнал: Journal of Materials Chemistry C

Выпуск журнала: Vol. 8, Is. 10

Номера страниц: 3509-3519

ISSN журнала: 20507534

Издатель: Royal Society of Chemistry

Авторы

  • Shtarev D.S. (Yu. A. Kosygin Institute of Tectonics and Geophysics, Far Eastern Branch of the Russian Academy of Sciences, 65 Kim Yu Chen Street, Khabarovsk, 680063, Russian Federation, Far Eastern State Transport University, 47 Seryshev Street, Khabarovsk, 680021, Russian Federation)
  • Shtareva A.V. (Yu. A. Kosygin Institute of Tectonics and Geophysics, Far Eastern Branch of the Russian Academy of Sciences, 65 Kim Yu Chen Street, Khabarovsk, 680063, Russian Federation, Far Eastern State Transport University, 47 Seryshev Street, Khabarovsk, 680021, Russian Federation)
  • Kevorkyants R. (Saint-Petersburg State University, Laboratory Photoactive Nanocomposite Materials, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation)
  • Rudakova A.V. (Saint-Petersburg State University, Laboratory Photoactive Nanocomposite Materials, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation)
  • Molokeev M.S. (Far Eastern State Transport University, 47 Seryshev Street, Khabarovsk, 680021, Russian Federation, Kirensky Institute of Physics, Akademgorodok 50 bld. 38, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, 79 Svobodny pr., Krasnoyarsk, 660041, Russian Federation)
  • Bakiev T.V. (Saint-Petersburg State University, Laboratory Photoactive Nanocomposite Materials, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation)
  • Bulanin K.M. (Saint-Petersburg State University, Laboratory Photoactive Nanocomposite Materials, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation, Saint-Petersburg State University, Department of Photonics, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation)
  • Ryabchuk V.K. (Saint-Petersburg State University, Laboratory Photoactive Nanocomposite Materials, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation, Saint-Petersburg State University, Department of Photonics, Ul'yanovskaya 1, Petergof, Saint-Petersburg, 198904, Russian Federation)
  • Serpone N. (PhotoGreen Laboratory, Dipartimento di Chimica, Universita di Pavia, via Taramelli 12, Pavia, 27100, Italy)

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