RT Journal Article
T1 A simulation study of linker vacancy distribution and its effect on UiO-66 stability
A1 Acuna-Yeomans, Esteban
A1 Gutiérrez Sevillano, Juan José
A1 Dubbeldam, David
A1 Calero, Sofía
K1 Simulación Molecular
K1 MOFs
K1 Monte Carlo
K1 Dinámica Molecular
AB In this work, we computationally investigate the impact of the distribution of linker vacancies on the relative stability of defected UiO-66 structures. Analysis of a significant number of defected structures reveals that higher defect numbers correlate with lower stability, but variations in missing linker distribution and orientation contribute to widely differing amorphization pressures. Our results suggest that structures with more evenly distributed vacancies exhibit a positive linear relationship between amorphization pressure and bulk modulus. Furthermore, we found structures with a disproportionate number of missing linkers with the same orientation and structures where a large volume of the framework remains pristine, display outlier behavior in this respect. Evaluation of anisotropic elastic moduli uncovers directional instability in structures with a high number of vacancies with the same orientation. These findings have important implications for designing and optimizing UiO-66-based materials, aiding in defect configuration selection for specific applications.
PB Elsevier
YR 2024
FD 2024
LK https://hdl.handle.net/10433/25834
UL https://hdl.handle.net/10433/25834
LA en
NO Microporous and Mesoporous Materials Volume 366, 15 February 2024, 112922
NO Eindhoven Institute for Renewable Energy Systems (EIRES).Spanish Ministerio de Ciencia e Innovacion (CNS2022-136163).
NO Universidad Pablo de Olavide. Departamento de Sistemas Físicos, Químicos y Naturales
DS RIO
RD Apr 27, 2026