Jajko Gabriela, Calero Sofia, Kozyra Paweł, Makowski Wacław, Sławek Andrzej, Gil Barbara, Gutiérrez-Sevillano Juan José
Faculty of Chemistry, Jagiellonian University in Kraków, Gronostajowa 2, 30-387, Kraków, Poland.
Materials Simulation and Modelling, Department of Applied Physics, Eindhoven University of Technology, 5600 MB, Eindhoven, The Netherlands.
Commun Chem. 2022 Oct 7;5(1):120. doi: 10.1038/s42004-022-00742-z.
Structural defects in metal-organic frameworks can be exploited to tune material properties. In the case of UiO-66 material, they may change its nature from hydrophobic to hydrophilic and therefore affect the mechanism of adsorption of polar and non-polar molecules. In this work, we focused on understanding this mechanism during adsorption of molecules with different dipole moments, using the standard volumetric adsorption measurements, IR spectroscopy, DFT + D calculations, and Monte Carlo calculations. Average occupation profiles showed that polar and nonpolar molecules change their preferences for adsorption sites. Hence, defects in the structure can be used to tune the adsorption properties of the MOF as well as to control the position of the adsorbates within the micropores of UiO-66.
金属有机框架中的结构缺陷可用于调节材料性能。就UiO-66材料而言，这些缺陷可能会使其性质从疏水性转变为亲水性，从而影响极性和非极性分子的吸附机制。在这项工作中，我们利用标准的体积吸附测量、红外光谱、DFT+D计算和蒙特卡罗计算，重点研究了不同偶极矩分子吸附过程中的这一机制。平均占据分布表明，极性和非极性分子对吸附位点的偏好发生了变化。因此，结构中的缺陷可用于调节金属有机框架的吸附性能，以及控制吸附质在UiO-66微孔内的位置。
