非共价结合控制异质催化中的选择性:对黄金的合反应
Stavros Karakalos, Yunfei Xu, Fairoja Cheenicode Kabeer1
1Fritz-Haber-Institut der Max-Planck-Gesellschaft , Faradayweg 4-6, Berlin D-14195, Germany.
Journal of the American Chemical Society
|October 25, 2016
概括
了解分子结构是提高催化选择性和可持续性的关键. 非共价范德瓦尔斯相互作用显著影响黄金催化剂的反应结果,指导未来的催化剂设计.
科学领域:
- 催化剂
- 表面化学
- 有机化学
背景情况:
- 提高催化选择性对于可持续的化学生产至关重要.
- 在黄金催化剂上氧化合是一种关键的工业过程.
- 了解分子结构和催化选择性之间的关系至关重要.
研究的目的:
- 在黄金催化剂上建立反应选择性和分子结构之间的关系.
- 研究非共价范德瓦尔斯相互作用在选择性决定中的作用.
- 为预测分子结构如何影响结合和选择性制定指导原则.
主要方法:
- 实验研究和理论计算的结合.
- 建立具有不同基结构和链长度的分子的结合量表.
- 影响关键反应中间体稳定性的因素分析.
主要成果:
- 证明了范德瓦尔斯相互作用在调节中间稳定性以及选择性的关键作用.
- 建立了不同的基结构和链长的结合层次.
- 发现结合层次在不同的黄金表面结构 (Au(111) 和Au(110) 中是一致的.
- 确定了影响中间稳定的三个关键因素:链长度,C-C键不和分支.
结论:
- 分子结构,特别是非共价相互作用,极大地影响了催化选择性.
- 建立的绑定层次为催化剂设计提供了预测原则.
- 这些发现广泛适用于金属催化剂的各种反应.
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