Competitive water adsorption can have a significant impact on metal-organic framework performance properties, ranging from occupying active sites in catalytic reactions to co-adsorbing at the most favourable adsorption sites in gas separation and storage applications. In this study, we investigate, for a metal-organic framework that is stable after moisture exposure, what are the reversible, loading-dependent structural changes that occur during water adsorption. Herein, a combination of in situ synchrotron powder and single-crystal diffraction, infrared spectroscopy and molecular modelling analysis was used to understand the important role of loading-dependent water effects in a water stable metal-organic framework. Through this analysis, insights into changes in crystallographic lattice parameters, water siting information and water-induced defect structure as a response to water loading were obtained. This work shows that, even in stable metal-organic frameworks that maintain their porosity and crystallinity after moisture exposure, important molecular-level structural changes can still occur during water adsorption due to guest-host interactions such as water-induced bond rearrangements.

中文翻译：

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在稳定的金属有机框架中原位显示依赖于载荷的水效应。

竞争性的水吸附会对金属-有机骨架的性能产生重大影响，范围从催化反应中的活性位占据到气体分离和储存应用中最有利的吸附位的共吸附。在这项研究中，我们调查了水分接触后稳定的金属有机骨架，在吸水过程中发生了哪些可逆的，与载荷有关的结构变化。在这里，结合使用原位同步加速器粉末和单晶衍射，红外光谱法和分子模型分析来了解在水稳定的金属有机框架中依赖于载荷的水效应的重要作用。通过此分析，可以洞悉晶体学晶格参数的变化，获得水位信息和水致缺陷结构作为对水负荷的响应。这项工作表明，即使在水分接触后仍保持其孔隙率和结晶度的稳定的金属有机骨架中，由于客体-主体相互作用（例如水诱导的键重排），在水吸附过程中仍可能发生重要的分子级结构变化。