金属有机框架节点几乎是分子催化剂的理想支:NU-1000和UIO-66支的复合体
Dong Yang, Samuel O Odoh1, Timothy C Wang2
1‡Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
Journal of the American Chemical Society
|May 21, 2015
概括
像UiO-66和NU-1000这样的金属有机框架支持复合物进行催化. 特定的节点结构显著影响乙烯反应中的结合和催化性能.
科学领域:
- 材料科学 材料科学 材料科学
- 催化剂是一种催化剂.
- 计算化学的计算化学
背景情况:
- 金属有机框架 (MOF) 为异质催化提供可调节的多孔结构.
- 基于的MOF,特别是UIO-66和NU-1000,正在作为强大的催化支物进行探索.
- 复合物是各种有机转换的有价值的催化剂.
研究的目的:
- 研究UIO-66和NU-1000作为复合物的支物.
- 描述支持的体物种的结合点和结构性质.
- 评估这些材料在乙烯化和二聚化中的催化性能.
主要方法:
- 合成和表征MOF支持的复合物.
- 红外 (IR) 光谱和X射线吸收细结构 (XAFS) 光谱.
- 密度函数理论 (DFT) 计算用于结构和电子分析.
- 催化反应 (乙烯化和二聚化) 的实验研究.
主要成果:
- 在NU-1000中,只有一个结合节点的结合点,而UiO-66则有两个结合点,其中一个结合点在低负载时被占用.
- DFT计算准确地预测结构参数,与实验光谱数据保持一致.
- 支持节点的复合体在乙烯转化反应中表现出可调节的反应性和选择性.
- 催化活性受到特定的MOF节点结构的强烈影响.
结论:
- 选择MOF支持 (UiO-66与NU-1000) 对复合物的物种化和催化功能产生了重大影响.
- 取决于节点结构的相互作用决定了MOF支持的催化剂的性能.
- 这项工作突出了MOF作为设计先进异质催化剂的定制平台的潜力.
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