Catalytically active structure of Bi deposited on a Au(111) electrode for the hydrogen peroxide reduction reaction.
Catalytically active structure of Bi deposited on a Au(111) electrode for the hydrogen peroxide reduction reaction.
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DOI：
10.1021/la100089y
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发表时间：
2010-03
期刊：
影响因子：
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通讯作者：
Masashi Nakamura;Narumasa Sato;Nagahiro Hoshi;O. Sakata
中科院分区：
文献类型：
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作者：
Masashi Nakamura;Narumasa Sato;Nagahiro Hoshi;O. Sakata
用表面X射线衍射（SXD）、扫描隧道显微镜（STM）和密度泛函理论（DFT）计算方法研究了高氯酸溶液中欠电位沉积Bi在Au（111）表面的结构. SXD分析和STM图像揭示了用于过氧化氢还原反应（HPRR）的催化活性结构是具有θ（Bi）= 0.50的（2 × 2）-Bi蜂窝结构。DFT计算支持的稳定性。水合高氯酸根阴离子位于蜂窝结构的中心，而没有过氧化氢。密度泛函理论计算预测，铋蜂窝结构促进过氧化氢的O-O键的解离。过氧化氢排出水合高氯酸根阴离子，然后在蜂窝中心发生HPRR。
The surface structure of underpotentially deposited Bi has been determined on Au(111) in perchloric acid solution using surface X-ray diffraction (SXD), scanning tunneling microscopy (STM), and density functional theory (DFT) calculations. SXD analysis and STM images reveal that the catalytically active structure for the hydrogen peroxide reduction reaction (HPRR) is the (2 x 2)-Bi honeycomb structure with theta(Bi) = 0.50. The stability is supported by DFT calculations. The hydrated perchlorate anion is located in the center of the honeycomb structure without hydrogen peroxide. DFT calculations predict that the Bi honeycomb structure promotes the dissociation of the O-O bond of hydrogen peroxide. Hydrogen peroxide expels the hydrated perchlorate anion, and then HPRR takes place at the honeycomb center.