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Dynamic Interplay between Defective UiO-66 and Protic Solvents in Activated Processes.

Chiara Caratelli1, Julianna Hajek1, Evert Jan Meijer2

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Chemistry (Weinheim an Der Bergstrasse, Germany)
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Summary

Protic solvents dynamically alter metal coordination in UiO-66 metal-organic frameworks (MOFs). This structural change, revealed by simulations, tunes catalytic properties by creating open metal sites.

Keywords:
UiO-66density functional calculationsmetal-organic frameworksmolecular dynamicssolvent

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Catalysis

Background:

  • UiO-66 is a highly stable metal-organic framework (MOF) composed of Zr-oxide clusters and terephthalate linkers.
  • Its stability allows for structural deformations during activation processes like dehydration and defect formation.
  • These processes dynamically alter zirconium coordination, creating catalytically active open metal sites.

Purpose of the Study:

  • To investigate the role of protic solvents in facilitating structural changes in UiO-66.
  • To understand how solvent interactions influence metal coordination and defect formation.
  • To correlate these dynamic changes with tunable catalytic properties.

Main Methods:

  • First-principle molecular-dynamics (MD) simulations under operating conditions.
  • Simulation of activation processes using well-chosen collective variables.
  • Tracking intrinsic framework dynamics at realistic conditions.

Main Results:

  • Protic solvents induce structural rearrangements in UiO-66.
  • Solvent interactions lead to both undercoordinated and overcoordinated metal sites.
  • Simulations successfully tracked dynamic changes in metal coordination during activation.

Conclusions:

  • Protic solvents play a crucial role in tuning the catalytic properties of UiO-66 MOFs.
  • MD simulations provide insights into the dynamic behavior of MOFs under realistic conditions.
  • Understanding solvent-induced changes is key to designing advanced catalytic materials.