论文标题
UIO-66（ZR）MOF中丁烷异构体的动力学分离的证据，UIO-66（ZR）（一项合并的实验和计算研究）
Evidence of the kinetic-driven separation of butane isomers in UiO-66 (Zr) MOF, a combined experimental and computational study
论文作者
论文摘要
UIO-66是一个著名的金属有机框架，事实证明对各种分离应用是有希望的。在本报告中，我们研究了N-丁烷和异丁烷通过UIO-66的分子迁移和运输。我们表明，N-丁烷在能量学方面的传播速度明显快（N-丁烷的扩散屏障为25 kJ mol-1，对于异丁烷的50 kJ mol-1）和速率（di（303 K）/dn（303 K）/dn（303 K）= 1700）。该结果允许UIO-66中N-丁烷/异丁烷混合物的动力学驱动分离选择性非常高。
UiO-66 is a well-known metal organic framework that proved to be promising for various separation applications. In this report we study the molecular mobility and transport of n-butane and isobutane through the UiO-66. We show that n-butane propagates through the material significantly faster than isobutane both in terms of energetics (diffusion barrier is 25 kJ mol-1 for n-butane and 50 kJ mol-1 for isobutane) and rate (Di(303 K)/Dn(303 K) = 1700). This result allows expecting very high kinetic driven separation selectivity of n-butane/isobutane mixture in UiO-66.
