Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, USA.
Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne (EPFL), Rue de l'Industrie 17, CH-1951 Sion, Switzerland.
Nat Commun. 2017 Jan 9;8:13945. doi: 10.1038/ncomms13945.
IRMOF-74 analogues are among the most widely studied metal-organic frameworks (MOFs) for adsorption applications because of their one-dimensional channels and high metal density. Most studies involving the IRMOF-74 series assume that the crystal lattice is rigid. This assumption guides the interpretation of experimental data, as changes in the crystal symmetry have so far been ignored as a possibility in the literature. Here, we report a deformation pattern, induced by the adsorption of argon, for IRMOF-74-V. This work has two main implications. First, we use molecular simulations to demonstrate that the IRMOF-74 series undergoes a deformation that is similar to the mechanism behind breathing MOFs, but is unique because the deformation pattern extends beyond a single unit cell of the original structure. Second, we provide an alternative interpretation of experimental small-angle X-ray scattering profiles of these systems, which changes how we view the fundamentals of adsorption in this MOF series.
IRMOF-74 类似物是最广泛研究的用于吸附应用的金属有机骨架 (MOFs) 之一，因为它们具有一维通道和高金属密度。涉及 IRMOF-74 系列的大多数研究都假设晶格是刚性的。这一假设指导了实验数据的解释，因为迄今为止，晶体对称性的变化在文献中被忽略为一种可能性。在这里，我们报告了由氩气吸附引起的 IRMOF-74-V 的变形模式。这项工作有两个主要含义。首先，我们使用分子模拟证明，IRMOF-74 系列经历了一种类似于呼吸 MOFs 背后机制的变形，但这种变形是独特的，因为变形模式超出了原始结构的单个单元。其次，我们为这些系统的实验小角 X 射线散射曲线提供了另一种解释，这改变了我们对该 MOF 系列中吸附基本原理的看法。
