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- W2039843265 abstract "Five typical additives N-Butylbenzimidazole (NBB), N-Methylbenzimidazole (NMBI), 3-Methoxypropionitrile (MPN), 4-tert-butylpyridine (TBP) and Guanidinium thiocyanate (GNCS) are selected to investigate the diverse interactions with TiO2 anatase (101), (100) and (001) surfaces in vacuum and acetonitrile conditions, respectively, by means of the analyses of adsorption mode and electronic structure based on a periodic density functional theory method. Five additives are adsorbed more strongly in the order (101) < (100) < (001). The defects that appear in the upmost TiO2 (001) surface induced by additive adsorption affect bonding greatly. GNCS possesses the maximum adsorption energy due to special multidentate and dissociative adsorption modes, while MPN has the minimum adsorption energy, no matter which surface is used. Positive Fermi energy shift (i.e. negative potential shift) is in the order (100) < (001) < (101) for every additive adsorption. The larger shift results in the higher open-circuit photovoltage of dye-sensitized solar cells. Acetonitrile addition reduces the adsorption energy but improves the shift trend of Fermi energy except TBP-TiO2 (100) and (001) systems. There should be a critical point of adsorption density for MPN and TBP adsorption on the TiO2 (100) and (001) surfaces, changing Fermi energy shift from negative to positive value." @default.
- W2039843265 created "2016-06-24" @default.
- W2039843265 creator A5048473316 @default.
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- W2039843265 creator A5056570442 @default.
- W2039843265 creator A5074195688 @default.
- W2039843265 creator A5085011793 @default.
- W2039843265 date "2014-01-01" @default.
- W2039843265 modified "2023-10-16" @default.
- W2039843265 title "Periodic density functional theory study on the interaction mode and mechanism of typical additives with TiO2 substrates for dye-sensitized solar cell applications" @default.
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- W2039843265 doi "https://doi.org/10.1016/j.jpowsour.2013.06.102" @default.
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