Journal
RSC ADVANCES
Volume 4, Issue 60, Pages 31544-31551Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4ra04605f
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Funding
- Major State Basic Research Development Programs of China [2011CBA00701, 2012CB721003]
- National Natural Science Foundation of China [21303007]
- Specialized Research Fund for the Doctoral Program of Higher Education [20131101120053]
- Excellent Young Scholars Research Fund of Beijing Institute of Technology [2013YR1917]
- Basic Research Fund of Beijing Institute of Technology [20121942011, 20131942008]
- Beijing Key Laboratory for Chemical Power Source and Green Catalysis [2013CX02031]
- opening project of State Key Laboratory of Science and Technology (Beijing Institute of Technology)
- [XXXXXXXX. ZDKT12-03]
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Density functional theory (DFT) calculations were carried out to explore the effects of chemically modifying the polypyridine ligands and design efficient Co-based redox mediators for dye-sensitized solar cells (DSSCs). Our results showed that the redox properties of cobalt complexes can be well tuned by altering the number and position of nitrogen atoms on the ligand ring. Adding oxygen atoms on the ligand ring will evidently increase the redox potential, which might be unfavorable for the dye regeneration. The designed good redox mediators possess similar redox potential and reorganization energy to the current high-efficiency redox couples, thus are promising to be used in prospective DSSCs.
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