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Adsorption of 4 ‐tert‐ Butylpyridine on TiO 2 Surface in Dye‐Sensitized Solar Cells
Author(s) -
XIONG BiTao,
ZHOU BaoXue,
ZHU ZhiYan,
GAO Tao,
LI LongHai,
CAI Jun,
CAI WeiMin
Publication year - 2008
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200890040
Subject(s) - chemistry , adsorption , dye sensitized solar cell , rutile , open circuit voltage , density functional theory , chemical engineering , electrode , inorganic chemistry , computational chemistry , voltage , organic chemistry , physics , quantum mechanics , engineering , electrolyte
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 TiO 2 (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.