Flexing of a Metal–Organic Framework upon Hydrocarbon Adsorption: Atomic Level Insights from Neutron Scattering,Chemistry of Materials

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Flexing of a Metal–Organic Framework upon Hydrocarbon Adsorption: Atomic Level Insights from Neutron Scattering
Chemistry of Materials ( IF 7.2 ) Pub Date : 2023-01-31 , DOI: 10.1021/acs.chemmater.2c03450
Benjamin A. Trump ₁ , Omid T. Qazvini ₂ , Seok J. Lee ₂ , Elnaz Jangodaz ₂ , Wei Zhou ₁ , Craig M. Brown _{1,

3} , Shane G. Telfer ₂

Affiliation

Metal–organic frameworks (MOFs) offer considerable opportunities for gas uptake, storage, and separation due to their porosity, chemical tunability, and flexibility. Flexible MOFs undergo reversible structural transformations triggered by external stimuli such as adsorption of specific guest molecules. The MUF-16 family of materials has exceptional gas adsorption properties including selective uptake of carbon dioxide over other gases. We observed one member of this family, MUF-16(Mn), to be flexible upon the adsorption of hydrocarbon gases. We used a combination of in situ synchrotron X-ray and neutron diffraction to identify the framework–gas interactions that underlie the structural flexibility. Inelastic neutron scattering, along with calculations, also enables an understanding of the dynamics of the flexibility. In essence, C₃ hydrocarbons effectively bridge across hydrogen-bonded carboxyl dimers in the framework, triggering pore expansion and inhibiting certain types of motion in the framework.

中文翻译：

碳氢化合物吸附时金属有机骨架的弯曲：来自中子散射的原子级洞察

金属有机骨架 (MOF) 由于其孔隙率、化学可调性和柔韧性，为气体吸收、储存和分离提供了大量机会。柔性 MOF 经历由外部刺激触发的可逆结构转变，例如特定客体分子的吸附。MUF-16 系列材料具有卓越的气体吸附特性，包括选择性吸收二氧化碳而不是其他气体。我们观察到该家族的一个成员 MUF-16(Mn) 在吸附碳氢化合物气体时具有灵活性。我们结合使用原位同步加速器 X 射线和中子衍射来确定构成结构灵活性基础的框架-气体相互作用。非弹性中子散射连同计算也有助于理解柔性的动力学。本质上，C_{3 种}碳氢化合物有效地桥接了框架中的氢键羧基二聚体，引发了孔隙扩张并抑制了框架中某些类型的运动。

更新日期：2023-01-31

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