A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F18%3A43954217" target="_blank" >RIV/49777513:23640/18:43954217 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.01.227" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2018.01.227</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2018.01.227" target="_blank" >10.1016/j.jallcom.2018.01.227</a>

Result language

angličtina

Original language name

A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2018

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

JOURNAL OF ALLOYS AND COMPOUNDS

ISSN

0925-8388

e-ISSN

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Volume of the periodical

741

Issue of the periodical within the volume

APR 15 2018

Country of publishing house

CH - SWITZERLAND

Number of pages

11

Pages from-to

1258-1268

UT code for WoS article

000425530700154

EID of the result in the Scopus database

2-s2.0-85041559118