Theoretical description of dye regeneration on the TiO2-dye-electrolyte model
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- 作者：Mo Xie ; Fu-Quan Bai ; baifq@jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Jian Wang ; Chui-Peng Kong ; Jie Chen ; Hong-Xing Zhang ; zhanghx@mail.jlu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Dye-sensitized solar cell ; Density functional theory ; Dye regeneration ; TiO2&ndash ; dye&ndash ; electrolyte interface
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：111
- 期：Complete
- 页码：239-246
- 全文大小：2004 K
文摘
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We use a dye–TiO2–electrolyte model to investigate the regeneration process.
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Three electrolyte components (I−, I2, I3−) have been considered in this study.
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Dye–iodine interaction was discussed in both ground state and excited state.
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Dye regeneration would greatly influence the electronic stimulation and injection.