Metal-Embedded Graphene as Potential Counter Electrode for Dye-Sensitized Solar Cell

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• 作者：Qun Liu ; Ze-Sheng Li ; Shi-Lu Chen
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2016
• 出版时间：January 20, 2016
• 年：2016
• 卷：55
• 期：2
• 页码：455-462
• 全文大小：472K
• ISSN：1520-5045

文摘

It is very important to explore a cheap but efficient catalyst as a counter electrode in a dye-sensitized solar cell (DSSC). In the present work, density functional theory (DFT) calculations were performed to investigate the reduction of triiodide ion catalyzed by a metal atom embedded in graphene. It is shown that the binding energy of a single Pt atom embedded into the divacancy of graphene (Pt@DV) is about ?11.0 eV, larger than the location of Pt at single vacancy (Pt@SV). In the Pt@DV with a Pt loading of 25 wt %, the adsorption energy of the iodine atom and the dissociation energy of the iodine anion are respectively ?1.54 and 0.60 eV, indicating a potential high catalytic activity of Pt–graphene. Further investigations of diverse transition-metal-embedded graphenes ranging from Sc to Zn imply that the Co-embedded graphene (in divacancy) may be a good candidate to be utilized as counter electrode in DSSC.