期刊
COMMUNICATIONS CHEMISTRY
卷 5, 期 1, 页码 -出版社
NATURE PORTFOLIO
DOI: 10.1038/s42004-022-00742-z
关键词
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资金
- National Science Centre Poland [2018/29/B/ST4/00328]
- Spanish Ministerio de Ciencia e Innovacion [IJC2018-038162-I]
- program Excellence initiative - research university for the AGH University of Science and Technology
This study demonstrates that introducing defects to UiO-66 alters its nature from hydrophobic to hydrophilic, affecting the adsorption mechanism of polar and non-polar molecules, based on a combination of theoretical and experimental approaches.
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. Structural defects in metal-organic frameworks can be exploited to tune material properties. Here, a combined theoretical and experimental study demonstrates that the introduction of defects to UiO-66 alters its nature from hydrophobic to hydrophilic, affecting the adsorption mechanism of polar and non-polar molecules.
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