分子与微孔金属有机框架材料在室温下相互作用
Nour Nijem1, Jean-François Veyan, Lingzhu Kong
1Department of Materials Science & Engineering, University of Texas at Dallas, Richardson, Texas 75080, USA.
Journal of the American Chemical Society
|January 15, 2010
概括
红外光谱显示,金属有机框架 (MOF) 连接体受到客分子的影响最小. 在MOF中,分子 (H2) 相互作用主要是与有机配体发生,而不是金属中心,影响振动转移.
科学领域:
- 材料科学 材料科学 材料科学
- 频谱学是一种光谱学方法.
- 计算化学计算化学
背景情况:
- 金属有机框架 (MOF) 是具有可调节结构的多孔材料.
- 了解MOF中的客分子相互作用对于气体存储等应用至关重要.
研究的目的:
- 使用红外光谱学研究分子 (H2) 和MOF联体之间的相互作用.
- 确定H2结合点及其对不同MOF结构内的振动性质的影响.
主要方法:
- 红外 (红外) 吸收光谱在高压和300K.
- 第一个原则是范德瓦尔斯密度函数计算.
主要成果:
- H2分子与M(bdc) ((ted) ((0.5) MOF中的有机配体相互作用,导致H2拉伸模式中的红移.
- 2结合点显著影响诱导的二极子时刻,联体起着关键作用.
- 在1-D MOF通道中,观察到H2的转化状态作为侧带.
- 红外线强度与相互作用的环数量相关,而不是H2结合能量.
- 国际货币基金组织的转移主要取决于财政部的结构环境.
结论:
- 红外光谱是一种强大的工具,用于表征MOF结构和连接体环境.
- 2与MOF的相互作用高度依赖于特定框架的有机成分和孔隙结构.
- 在研究的MOF中,H2结合主要由与有机配体的相互作用而不是金属中心的相互作用来决定.
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