在Pt上有序基覆盖层的结合机制和原子几何学111)
A P Seitsonen1, Y Zhu, K Bedürftig
1Contribution from the Department of Physical Chemistry, Fritz-Haber-Institut der MPG, Faradayweg 4-6, D-14195 Berlin, Germany.
Journal of the American Chemical Society
|July 27, 2001
概括
在预覆盖的白金表面上吸附水形成了一个结构化基覆盖层. 这项研究揭示了覆盖层.
科学领域:
- 表面科学是一门学科.
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
背景情况:
- 了解水表面相互作用对于催化和材料科学至关重要.
- 由于白金的催化特性,水在白金表面的行为具有显著的兴趣.
研究的目的:
- 为了阐明通过将水暴露在预先覆盖的白金表面上而形成的覆盖层的结构.
- 为了确定基物种在Pt{111}表面上的结合和排列.
主要方法:
- 用密度函数理论 (DFT) 的计算来确定原子的位置和结合.
- 用完整的动态低能电子衍射 (LEED) 计算来分析覆盖层结构.
- 实验条件包括将水暴露在100 K的 (2 x 2) -O预涂Pt{111) 表面上,并在155 K时火.
主要成果:
- 形成了一个有序的 (sqrt(3) x sqrt(3)) R30度的覆盖层.
- 确定了每个单元细胞中的两个含氧组,它们占据了接近顶部的位置,Pt-O键的长度为 (2.11 +/- 0.04) A.
- DFT计算证实了基 (OH) 物种的存在,并揭示了邻近的OH组之间的键,主要是静电性质的.
结论:
- 这项研究成功地确定了Pt{111}上的基覆盖层的结构.
- 吸附OH组之间的相互作用主要是由静电力和键.
- 理论比较表明,在Pt上对OH进行了sp(3) 杂交.
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