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International Journal of Photoenergy
Volume 2015, Article ID 575376, 11 pages
http://dx.doi.org/10.1155/2015/575376
Research Article

Electronic Structure Studies and Photocatalytic Properties of Cubic Bi1.5ZnNb1.5O7

1Chemistry, Physics and Mechanical Engineering School, Science and Engineering Faculty, Queensland University of Technology, Brisbane, QLD 4001, Australia
2Institute for Future Environments, Science and Engineering Faculty, Queensland University of Technology, Brisbane, QLD 4001, Australia

Received 20 May 2015; Revised 9 July 2015; Accepted 22 July 2015

Academic Editor: Ying Dai

Copyright © 2015 Ganchimeg Perenlei et al. 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.

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 and 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.