Electronic structure studies and photocatalytic properties of cubic Bi1.5ZnNb1.5O7

Perenlei, Ganchimeg, Alarco, Jose A., Talbot, Peter C., & Martens, Wayde N. (2015) Electronic structure studies and photocatalytic properties of cubic Bi1.5ZnNb1.5O7. International Journal of Photoenergy, 2015, Article ID 575376.

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Abstract

The photocatalytic ability of cubic Bi1.5ZnNb1.5O7 (BZN) pyrochlore for the decolorization of an acid orange 7 (AO7) azo dye in aqueous solution under ultraviolet (UV) irradiation has been investigated for the first time. BZN catalyst powders prepared using low temperature sol-gel and higher temperature solid-state methods have been evaluated and their reaction rates have been compared.The experimental band gap energy has been estimated from the optical absorption edge and has been used as reference for theoretical calculations. The electronic band structure of BZN has been investigated using first-principles density functional theory (DFT) calculations for random, completely and partially ordered solid solutions of Zn cations in both the A and B sites of the pyrochlore structure.The nature of the orbitals in the valence band (VB) and the conduction band (CB) has been identified and the theoretical band gap energy has been discussed in terms of the DFT model approximations.

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ID Code: 89927
Item Type: Journal Article
Refereed: Yes
Additional URLs:
Keywords: Bismuth zinc niobium oxide, Photocatalysis, Band structure, Density functional theory, Optical absorption
DOI: 10.1155/2015/575376
ISSN: 1110-662X
Subjects: Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > INORGANIC CHEMISTRY (030200)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > INORGANIC CHEMISTRY (030200) > Transition Metal Chemistry (030207)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700)
Australian and New Zealand Standard Research Classification > CHEMICAL SCIENCE (030000) > THEORETICAL AND COMPUTATIONAL CHEMISTRY (030700) > Quantum Chemistry (030701)
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > Institutes > Institute for Future Environments
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2015 Ganchimeg Perenlei et al
Copyright Statement: This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Deposited On: 05 Nov 2015 02:37
Last Modified: 05 Nov 2015 21:59

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