CO2 Adsorption in a Robust Iron(III) Pyrazolate-Based MOF: Molecular-Level Details and Frameworks Dynamics From Powder X-ray Diffraction Adsorption Isotherms,Advanced Materials

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CO2 Adsorption in a Robust Iron(III) Pyrazolate-Based MOF: Molecular-Level Details and Frameworks Dynamics From Powder X-ray Diffraction Adsorption Isotherms
Advanced Materials ( IF 27.4 ) Pub Date : 2023-02-03 , DOI: 10.1002/adma.202209907
Rebecca Vismara _{1,

2} , Stephanie Terruzzi ₃ , Angelo Maspero ₁ , Toni Grell ₃ , Filippo Bossola ₄ , Angelo Sironi ₃ , Simona Galli _{1,

5} , Jorge A R Navarro ₂ , Valentina Colombo _{3,

4,

5}

Affiliation

Understanding adsorption processes at the molecular level, with multi-technique approaches, is nowadays at the frontier of porous materials research. In this work it is shown that with a proper data treatment, in situ high-resolution powder X-ray diffraction (HR-PXRD) at variable temperature and gas pressure can reveal atomic details of the accommodation sites, the framework dynamics as well as thermodynamic information (isosteric heat of adsorption) of the CO₂ adsorption process in the robust iron(III) pyrazolate-based MOF Fe₂(BDP)₃ [H₂BDP = 1,4-bis(1H-pyrazol-4-yl)benzene]. Highly reliable “HR-PXRD adsorption isotherms” can be constructed from occupancy values of CO₂ molecules. The “HR-PXRD adsorption isotherms” accurately match the results of conventional static and dynamic gas sorption experiments and Monte Carlo simulations. These results are indicative of the impact of the molecular-level behavior on the bulk properties of the system under study and of the potential of the presented multi-technique approach to understand adsorption processes in metal–organic frameworks.

中文翻译：

坚固的吡唑铁 (III) 基 MOF 中的 CO2 吸附：粉末 X 射线衍射吸附等温线的分子级细节和框架动力学

通过多种技术方法在分子水平上了解吸附过程是当今多孔材料研究的前沿。这项工作表明，通过适当的数据处理，在不同温度和气压下的原位高分辨率粉末 X 射线衍射 (HR-PXRD) 可以揭示容纳位点的原子细节、框架动力学以及热力学坚固的吡唑酸铁(III)基MOF Fe ₂ (BDP) ₃ [H ₂ BDP = 1,4-bis(1 H -pyrazol-4-yl)]中CO ₂吸附过程的信息（等量吸附热）苯]。可以根据CO ₂分子的占有值构建高度可靠的“HR-PXRD吸附等温线”。 “HR-PXRD吸附等温线”与常规静态和动态气体吸附实验以及蒙特卡罗模拟的结果精确匹配。这些结果表明分子水平行为对所研究系统的整体性质的影响，以及所提出的多技术方法在理解金属有机框架中吸附过程的潜力。

更新日期：2023-02-03

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