Jono Ryota, Sumita Masato, Tateyama Yoshitaka, Yamashita Koichi
†Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.
‡International Center for Materials Nanoarchitectonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.
J Phys Chem Lett. 2012 Dec 6;3(23):3581-4. doi: 10.1021/jz301589a. Epub 2012 Nov 26.
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 (VOC) of the mediators calculated in this work indicate that the I2(•-)/2I(-) and I2/I2(•-) as well as the net I2/2I(-) redox reactions can dominate at both photoanode and counter-electrode.
我们通过使用连续溶剂模型的热力学循环方法，对乙腈溶液中可能的钴配合物和碘化物的氧化还原电位进行系统计算，研究了染料敏化太阳能电池中氧化还原介质的反应机理。尽管实验人员使用了不同的参比电极，但计算得到的氧化还原电位与实验值吻合良好。本工作中计算得到的介质的最大开路电压（VOC）表明，I2(•-)/2I(-)和I2/I2(•-)以及净I2/2I(-)氧化还原反应在光阳极和对电极处均可能占主导地位。
