Adsorption of 4‐tert‐Butylpyridine on TiO2 Surface in Dye‐Sensitized Solar Cells |
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| Authors: | Bi‐Tao XIONG Bao‐Xue ZHOU Zhi‐Yan ZHU Tao GAO Long‐Hai LI Jun CAI Wei‐Min CAI |
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| Institution: | 1. School of Environmental Science and Engineering, Shanghai Jiaotong University, Shanghai 200240, China;2. Tel. and Fax: 0086‐021‐54747351;3. Department of Physics, Zhejiang Sci‐Tech University, Hangzhou, Zhejiang 310018, China;4. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, Sichuan 610065, China |
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| Abstract: | 4‐tert‐Butylpyridine (4‐TBP) has been widely used as additive in dye‐sensitized solar cells (DSC), owing to its improvement of the fill factor and the open circuit voltage of DSC. In this paper, the adsorption of 4‐TBP on the rutile TiO2(110) surface in DSC was studied by using the density functional theory at DFT/B3LYP level. By comparing the results with those attained from experiments, it was concluded that the 4‐TBP could chemiadsorb on the incompletely covered surface Ti atoms in the electrode. The probable mechanism of compressed recombination by coordinated 4‐TBP in DSC was proposed. |
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| Keywords: | 4‐tert‐butylpyridine adsorption TiO2 cluster dye‐sensitized solar cell |
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