Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 23, Pages 3581-3584Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz301589a
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Funding
- Strategic Programs for Innovative Research (SPIRE), MEXT
- Computational Materials Science Initiative (CMSI), Japan
- CMSI
- Grant KAKENHI from Ministry of Education, Culture, Sports, Science, and Technology of Japan [21245004]
- KAKENHI [23340089]
- Grants-in-Aid for Scientific Research [23340089] Funding Source: KAKEN
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We investigate reaction mechanisms of the redox mediators in dye-sensitized solar cells through systematic calculations of redox potentials of possible cobalt complexes and iodides in acetonitrile solution by use of the thermodynamic cycle method with continuum solvent model. The calculated redox potentials were in good agreement with the experimental values, although the experimentalists used different reference electrodes. The maximum open circuit voltage (V-OC) of the mediators calculated in this work indicate that the I-2(center dot-)/2I(-) and I-2/I-2(center dot-) as well as the net I-2/2I(-) redox reactions can dominate at both photoanode and counter-electrode.
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