While nanoconfinement alters the structure and properties of water, it remains unclear what drives these modifications. In our latest compchem Nature Communications work, we disentangle the importance of nanoconfinement and hydrophilic nucleation sites through a series of zirconium-based MOFs. Based on these in silico results, we established an analytical model that allows for complete control over the dimensions of the nanoconfinement and the presence & strength of primary adsorption sites; thereby qualitatively matching the adsorption behaviour found in these MOFs. Furthermore, our model decisively demonstrates the importance of secondary adsorption sites in shaping the water adsorption isotherms by improving the adsorption capacity of the material while maintaining modest desorption energies, as required, for instance, in atmospheric water harvesting.
Read the article here: https://www.nature.com/articles/s41467-024-54358-z
Authors: Aran Lamaire, Jelle Wieme, Sander Vandenhaute, Ruben Goeminne, Sven Rogge, Veronique Van Speybroeck