期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 10, 页码 5043-5050出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp310945e
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资金
- Swedish Research Council (VR)
- Stiffelsen J. Gust Richerts Minne (SWECO)
- Higher Education Commission (HEC) of Pakistan
- Chinese Scholarship Council (CSC)
- Wenner-gren Foundation
- Swedish Research Council (FORMAS)
The layered perovskite Sr2Ta2O7 has been investigated for efficient visible light photocatalysis using the first principles study. The electronic structure of Sr2Ta2O7 is tuned by the anionic (N)/cationic (Mo, W) mono- and co-doping. Such doping creates impurity states in the band gap and therefore reduces the band gap significantly. The absolute band edge position of the doped Sr2Ta2O7 with respect to the water oxidation/reduction potential depends a lot on the p/d-orbital's energies of anionic/cationic dopants, respectively. The stability of the co-doped system is governed by the Coulomb interactions and charge compensation effects.
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