RT Journal Article
T1 Water adsorption in ideal and defective UiO-66 structures
A1 Jajkoa, Gabriela
A1 Gutiérrez Sevillano, Juan José
A1 Sławekc, Andrzej
A1 Szuflaa, Monika
A1 Kozyraa, Paweł
A1 Matogaa, Dariusz
A1 Makowskia, Wacław
A1 Calero, Sofía
K1 Simulación Molecular, ,
K1 Monte Carlo
K1 MOFs
AB We combine experiments and simulations to study the adsorption of water in several UiO-66 frameworks (ideal and defect-containing structures). We propose a new set of charges for the frameworks that accurately provides the water-structure interaction at the molecular level. The new set is suitable for predicting water adsorption in the ideal UiO-66 structure, providing for the first time, good agreement between experimental and calculated isotherms. The proposed procedure for tuning the point charges of the framework to achieve agreement with experiments is universal and can easily be extended to other MOFs. We explore the structural characteristics in terms of adsorption of water and the potential application of these materials to water harvesting from air. Our results show that the number of introduced defects significantly affect water sorption properties, which results in shifting steep water uptake and increasing saturation loading. Additional performed experiments, such as Ar sorption and the use of the QE-TPDA method allow for a broad characterization of structure-containing defects and the impact that these defects exert on the properties of the materials.
PB Elsevier
YR 2022
FD 2022
LK https://hdl.handle.net/10433/25823
UL https://hdl.handle.net/10433/25823
LA en
NO Microporous and Mesoporous Materials Volume 330, January 2022, 111555
NO National Science Centre Poland (grant 2018/29/B/ST4/00328) and by the Spanish Ministerio de Cien­cia e Innovacion (IJC2018-038162-I and PID2019-111189GB- I00).
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD Apr 28, 2026