在金属有机框架中二氧化碳的意想不到的扩散异构性 Zn2(dobpdc)
Alexander C Forse, Miguel I Gonzalez, Rebecca L Siegelman
1Institut des Sciences et Ingenierie Chimiques, Valais, École Polytechnique Fedérale de Lausanne (EPFL) , Rue de l'Industrie 17, CH-1951 Sion, Switzerland.
Journal of the American Chemical Society
|January 5, 2018
概括
我们使用NMR和模拟研究了金属有机框架中的二氧化碳 (CO2) 扩散. 在道之间观察到意想不到的CO2扩散,这表明缺陷可以在1D多孔材料中实现多维运输.
科学领域:
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
- 纳米技术 纳米技术
背景情况:
- 金属有机框架 (MOF) 显示出对节能气体分离的前景.
- 了解纳米孔中的气体扩散对于MOF应用至关重要.
- 在MOF中的一维 (1D) 孔隙性为天然气运输带来了独特的挑战.
研究的目的:
- 研究Zn2的二氧化碳 (CO2) 扩散在MOF.
- 确定框架结构对气体扩散的影响.
- 澄清一维纳米材料中的二氧化碳运输机制.
主要方法:
- 脉冲场梯度 (PFG) 核磁共振 (NMR) 光谱.
- 分子动力学 (MD) 模拟.分子动力学 (MD) 模拟.
- 对NMR线形状和结晶学数据的分析.
主要成果:
- 测量到的二氧化碳自扩散系数与c轴通道平行 (D) 和垂直 (D).
- 在1D通道上观察到显著的CO2扩散 (D = 5.8 × 10−9 m2/s).
- 在ab平面中的通道之间意外检测到CO2扩散 (D = 1.9 × 10−10 m2/s)
结论:
- 在Zn2 (((dobpdc) MOF表现出多维的二氧化碳运输.
- MOF结构中的缺陷可能会促进名义上的1D通道之间的扩散.
- 这一发现对设计用于先进气体分离技术的MOF有影响.
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