Effect of Synthesis Temperature on Water Adsorption in UiO-66 Derivatives: Experiment, DFT plus D Modeling, and Monte Carlo Simulations

In this work, density functional theory (DFT) and Monte Carlo calculations were combined with standard volumetric adsorption as well as quasi-equilibrated temperature-programmed desorption and adsorption measurements to study water adsorption in UiO-66 derivatives containing -NH2, -NO2, and -Br substituents. Based on DFT modeling, both the position and geometry of the substituents were determined and one model was selected for each structure. By using Monte Carlo simulations and the force field developed in our previous work for the adsorption of water in metal-organic frameworks, we reproduced experimental adsorption isotherms and isobars. The results allow us to explain the water adsorption process in UiO-66 derivatives. Detailed physicochemical characterization by means of elemental analysis, powder X-ray diffraction, infrared spectroscopy, and thermogravimetric analysis enabled us to determine the influence of the synthesis temperature on the structure and properties of the materials.

Automated summary

In this work, water adsorption in UiO-66 derivatives containing -NH2, -NO2, and -Br substituents was studied using density functional theory (DFT) and Monte Carlo calculations. The results were analyzed through experimental adsorption isotherms and isobars, providing insights into the water adsorption process. Detailed physicochemical characterization helped determine the influence of synthesis temperature on the materials' structure and properties.