Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 67, Issue -, Pages 88-92Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.08.024
Keywords
Photocatalytic water splitting; First-principles; N/Mo codoped Bi2WO6
Categories
Funding
- National Basic Research Program of China (973 program) [2013CB632401]
- National Natural Science Foundation of China [20973102, 11174180]
- Natural Science Foundation of Shandong Province [ZR2011AM009]
- Natural Science Foundation of Xinjiang Uygur Autonomous Region Department of Education [XJEDU2011I52]
Ask authors/readers for more resources
To understand the photocatalytic activity of Bi2WO6 for water splitting, the electronic structures of N- and Mo-monodoped and N/Mo-codoped Bi2WO6 are investigated based on first-principles calculations. Our results indicate that the band gap of N/Mo-codoped Bi2WO6 reduces by 0.19 eV and the smaller driving force is required for the water-splitting oxidation process. The calculated binding energy of the defect pairs shows that N/Mo-codoping in Bi2WO6 is more feasible than mono-doping, indicating N/Mo-codoped Bi2WO6 is a potential candidate for the photocatalytic water splitting. (C) 2012 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available