Computational insights into the interaction of water with the UiO-66 metal–organic framework and its functionalized derivatives
Jierui Zhang, Francesco Paesani, Martina Lessio
Abstract
UiO-66 small tetrahedral pores host the preferential water adsorption sites. Hydrophilic functional groups boost the affinity of the octahedral pores for water, explaining the higher water uptake of functionalized UiO-66 at low relative humidity.
Topics & Concepts
OctahedronMetal-organic frameworkMaterials scienceAdsorptionTetrahedronMetalChemical engineeringInorganic chemistryCrystallographyOrganic chemistryCrystal structureChemistryMetallurgyEngineeringMetal-Organic Frameworks: Synthesis and ApplicationsZeolite Catalysis and SynthesisAdvanced NMR Techniques and Applications