Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 37, Issue 16, Pages 11611-11617Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2012.05.038
Keywords
Doped system; Hybrid density functional calculations; Electronic band allignment; Optical absorption
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Funding
- Swedish Research Council (VR)
- Swedish Research Council (FORMAS)
- Stiftelsen J. Gust Richerts Minne (SWECO)
- Higher Education Commission (HEC) of Pakistan
- Chinese Scholarship Council (CSC)
- Wenner-gren Foundation
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Hybrid Density Functional calculations have been performed on the electronic structure of anionic mono- (S, N, P, and C) and co-doped (N-N, N-P, N-S, P-P) SrTiO3 to improve their visible light photocatalytic activity. The electronic band position of doped system has been aligned with respect to the water oxidation/reduction potential. The electronic band position and optical absorption study shows that the mono- (S) and co-doped (N-N, N-P and P-P) SrTiO3 systems are promising materials for the visible-light photocatalysis. The calculated binding energies show that the co-doped systems are more stable than their respective mono-doped systems. Copyright (C) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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