2013/12/20 by Aurélie U. Ortiz, Alexy P. Freitas, Anne Boutin +2 · 183 citations
Chemistry · Materials Science · Physics and Astronomy · #Adsorption #Amphiphile #Contact angle #Gyroid #Hydrophobic effect #Mesoporous Materials and Catalysis #Metal-Organic Frameworks: Synthesis and Applications #Monte Carlo method #Silanol #Surface (topology) #Surface modification #Zeolite Catalysis and Synthesis #cond-mat.mtrl-sci
paper · pdf · doi:10.1039/c3cp54292k
published in Physical Chemistry Chemical Physics 16(21), 9940-9949 (Royal Society of Chemistry)
openalex publication_date 2013/12/20 · openalex created_date 2016/06/24 · arxiv created 2019/04/20 · arxiv updated 2019/04/23 · openalex updated_date 2026/08/05
We demonstrate, by means of Grand Canonical Monte Carlo simulation on different members of the ZIF family, how topology, geometry, and linker functionalization drastically affect the water adsorption properties of these materials, tweaking the ZIF materials from hydrophobic to hydrophilic. We show that adequate functionalization of the linkers allows one to tune the host-guest interactions, even featuring dual amphiphilic materials whose pore space features both hydrophobic and hydrophilic regions. Starting from an initially hydrophobic material (ZIF-8), various degrees of hydrophilicity could be obtained, with a gradual evolution from a type V adsorption isotherm in the liquid phase to a type I isotherm in the gas phase. This behavior is similar to what was described earlier in families of hydrophobic all-silica zeolites, with hydrophilic "defects" of various strength, such as silanol nests or the presence of extra-framework cations.