吸附
降级(电信)
水解
金属有机骨架
水蒸气
化学
化学工程
分子
金属
达布科
无机化学
材料科学
物理化学
有机化学
催化作用
电信
计算机科学
工程类
作者
Carmen Chen,Zhenzi Yu,David S. Sholl,Krista S. Walton
标识
DOI:10.1021/acs.jpclett.2c00693
摘要
In this work, the degradation of the metal-organic framework (MOF) DMOF-1 as a function of water adsorption was investigated. As the quantity of water vapor adsorbed by DMOF-1 increases, degradation of the MOF from hydrolysis accelerates. Degradation was attributed to clustering of water molecules in the void space of DMOF-1, as seen in NVT Monte Carlo simulations. Our molecular simulations strongly suggest that degradation of DMOF-1 by water is driven by water adsorption at defect sites in the MOF. Interestingly, it was observed that DMOF-1 can remain stable if it adsorbs less water than the 1 mmol/g necessary to initiate degradation within the framework. Even though the rate of hydrolysis increases at higher temperatures, the degradation threshold for DMOF-1 remains 1 mmol/g regardless of temperature. This suggests that at sufficiently elevated temperatures (above ∼50 °C) DMOF-1 is stable toward water vapor at all relative humidities.
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