Department of Applied Chemistry and Biotechnology, Graduate School of Engineering, Chiba University, Yayoi-cho 1-33, Inage-ku, Chiba 263-8522, Japan.
Langmuir. 2010 Apr 6;26(7):4590-3. doi: 10.1021/la100089y.
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.
利用表面 X 射线衍射（SXD）、扫描隧道显微镜（STM）和密度泛函理论（DFT）计算，在高氯酸溶液中确定了欠电势沉积 Bi 在 Au(111)上的表面结构。SXD 分析和 STM 图像表明，用于过氧化氢还原反应（HPRR）的催化活性结构是（2x2）-Bi 蜂窝结构，θ（Bi）=0.50。DFT 计算支持其稳定性。水合高氯酸阴离子位于没有过氧化氢的蜂窝结构的中心。DFT 计算预测，Bi 蜂窝结构促进了过氧化氢中 O-O 键的解离。过氧化氢将水合高氯酸阴离子排出，然后在蜂窝中心发生 HPRR。
