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    Materials synthesis, characterization and DFT calculations of the visible-light-active perovskite-like barium bismuthate Ba1.264(4)Bi1.971(4)O4 photocatalyst / D. S. Shtarev, A. V. Shtareva, R. Kevorkyants [et al.] // J. Mater. Chem. C. - 2020. - Vol. 8, Is. 10. - P. 3509-3519, DOI 10.1039/c9tc06457e. - Cited References: 42. - The current research was kindly funded by a grant from the Russian Science Foundation (project No. 19-73-10013). R. K., A. V. R., V. K. R. and T. V. B. acknowledge financial support from Saint-Petersburg State University (Pure ID 39054581). A. V. R. thanks the Russian Foundation for Basic Research for a Grant No. 18-03-00855 that supported studies into the photoinduced hydrophilicity of the bismuthate. The authors are further grateful to the staff of the Khabarovsk Innovation and Analytical Center of the Yu. A. Kosygin Institute of Tectonics and Geophysics of the Far Eastern Branch of the Russian Academy of Sciences, and the Resource Centers of the Research Park at the Saint-Petersburg State University: (i) the Center for Diagnostics of Functional Materials for Medicine, Pharmacology and Nanoelectronics, (ii) the Center for Physical Methods of Surface Investigation, (iii) the Center for Optical and Laser Materials Research, and the laboratories of (iv) Nanotechnology and (v) Nanophotonics for their valuable assistance in carrying out the research and in providing the needed equipment. One of us (N.S.) is grateful to Prof. Angelo Albini and the staff of the PhotoGreen Laboratory at the University of Pavia, Italy, for their continued hospitality. . - ISSN 2050-7526. - ISSN 2050-7534
   Перевод заглавия: Синтез, характеризация и DFT-расчеты для перовскитоподобного висмутата бария Ba1.264(4)Bi1.971(4)O4, обладающим фотокаталитическими свойствами при облучении видимым светом

РУБ Materials Science, Multidisciplinary + Physics, Applied
Рубрики:
OXIDE
   NIO/SRBI2O4
   SPECTRA
   DRIVEN
   CO2
   LA
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 (R[3 with combining macron]m) 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.

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Держатели документа:
Russian Acad Sci, YuA Kosygin Inst Tecton & Geophys, Far Eastern Branch, 65 Kim Yu Chen St, Khabarovsk 680063, Russia.
Far Eastern State Transport Univ, 47 Seryshev St, Khabarovsk 680021, Russia.
St Petersburg State Univ, Lab Photoact Nanocomposite Mat, Ulyanovskaya 1, St Petersburg 198904, Russia.
Kirensky Inst Phys, Akademgorodok 50,Bld 38, Krasnoyarsk 660036, Russia.
Siberian Fed Univ, 79 Svobodny Pr, Krasnoyarsk 660041, Russia.
St Petersburg State Univ, Dept Photon, Ulyanovskaya 1, St Petersburg 198904, Russia.
Univ Pavia, Dipartimento Chim, PhotoGreen Lab, Via Taramelli 12, I-27100 Pavia, Italy.

Доп.точки доступа:
Shtarev, D. S.; Shtareva, A., V; Kevorkyants, R.; Rudakova, A., V; Molokeev, M. S.; Молокеев, Максим Сергеевич; Bakiev, T., V; Bulanin, K. M.; Ryabchuk, V. K.; Serpone, N.; Russian Science FoundationRussian Science Foundation (RSF) [19-73-10013]; Saint-Petersburg State University [39054581]; Russian Foundation for Basic ResearchRussian Foundation for Basic Research (RFBR) [18-03-00855]
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