Title: A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst
Authors: Al-Jaary, Ali H. Reshak
Citation: AL-JAARY, A. H. R. A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst. Journal of alloys and compounds, 2018, roč. 741, č. APR 15 2018, s. 1258-1268. ISSN 0925-8388.
Issue Date: 2018
Publisher: Elsevier
Document type: článek
URI: 2-s2.0-85041559118
ISSN: 0925-8388
Keywords in different language: Ultraviolet photocatalyst;Borate CsZn2B3O7;DFT;Non-centro-symmetric
Abstract in different language: The photocatalytic performance of the novel borate CsZn2B3O7 is theoretically investigated by means of density functional theory. The calculation highlights that the packing of the BO3 structural unit is the main source for the large macroscopic photophysical properties in CsZn2B3O7 due to high anisotropic electron distribution. The potentials of the conduction band (CB) and valence band (VB) edges values of CsZn2B3O7 are -1.789 eV and 3.891 eV, respectively. The CB edge potential of CsZn2B3O7 is more negative than the redox potential of H+/H-2, indicating that the CsZn2B3O7 has strong reduction power for H-2 production. The absorption edge of CsZn2B3O7 occurs at l = 218 nm and the optical band gap is estimated to be 5.68 eV, in good agreement with the experimental data (5.69 eV). Therefore, CsZn2B3O7 expected to be an efficient photocatalyst in the ultraviolet (UV) region. Thus, CsZn2B3O7 possesses an appropriate band gap width and suitable CB edge position together, which leads to a higher efficiency of light-driven photocatalytic H-2 production. Also, it possesses high photogenerated carrier mobility and high electronic conductivity, which favors the enhancement of the photocatalytic performance. The large photocatalytic performance is due to the strong interactions between the ZnO4 tetrahedra and co-parallel BO3 triangle groups. In this study we provide a detailed investigation concerning the suitability of CsZn2B3O7 to be used as an efficient photocatalyst under UV irradiation utilizing the first- principle material approaches, which greatly improves the search efficiency and greatly helps experiments to save resources in the exploration of new photocatalysts with good photocatalytic performance. (C) 2018 Elsevier B.V. All rights reserved.
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