Farrusseng David, Daniel Cécile, Gaudillère Cyril, Ravon Ugon, Schuurman Yves, Mirodatos Claude, Dubbeldam David, Frost Houston, Snurr Randall Q
Université Lyon 1, CNRS, UMR 5256, IRCELYON, Institut de recherches sur la catalyse et l'environnement de Lyon, 2 avenue Albert Einstein, F-69626 Villeurbanne, France.
Langmuir. 2009 Jul 7;25(13):7383-8. doi: 10.1021/la900283t.
The heat of adsorption is an important parameter for gas separation and storage applications in porous materials such as metal-organic frameworks (MOFs). There are, however, few systematic studies available in the MOF literature. Many papers report results for only one MOF and often only for a single gas. In this work, systematic experimental measurements by TAP-2 are reported for the heats of adsorption of seven gases in three MOFs. The gases are Kr, Xe, N2, CO2, CH4, n-C4H10, and i-C4H10. The MOFs studied are IRMOF-1, IRMOF-3, and HKUST-1. The data set provides a valuable test for molecular simulation. The simulation results suggest that structural differences in HKUST-1 experimental samples may lead to differing heats of adsorption.
吸附热是金属有机框架材料（MOFs）等多孔材料中气体分离和存储应用的一个重要参数。然而，MOF文献中很少有系统的研究。许多论文仅报道了一种MOF的结果，而且通常只针对一种气体。在这项工作中，报告了通过TAP-2对三种MOF中七种气体的吸附热进行的系统实验测量。这些气体是氪、氙、氮气、二氧化碳、甲烷、正丁烷和异丁烷。所研究的MOF是IRMOF-1、IRMOF-3和HKUST-1。该数据集为分子模拟提供了有价值的测试。模拟结果表明，HKUST-1实验样品中的结构差异可能导致不同的吸附热。
