Definitive molecular level characterization of defects in UiO-66 crystals

Christopher A Trickett; Kevin J Gagnon; Seungkyu Lee; Felipe Gándara; Hans-Beat Bürgi; Omar M Yaghi

doi:10.1002/anie.201505461

Definitive molecular level characterization of defects in UiO-66 crystals

Angew Chem Int Ed Engl. 2015 Sep 14;54(38):11162-7. doi: 10.1002/anie.201505461.

Authors

Christopher A Trickett¹, Kevin J Gagnon², Seungkyu Lee¹, Felipe Gándara³, Hans-Beat Bürgi⁴, Omar M Yaghi^{5

6}

Affiliations

¹ Department of Chemistry, University of California-Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory, Kavli Energy Nanosciences Institute at Berkeley, Center for Global Science at Berkeley, Berkeley, CA 94720 (USA).
² Advanced Light Source, Lawrence Berkeley National Laboratory, Berkeley, CA 94720 (USA).
³ Department of New Architectures in Materials Chemistry, Materials Science Institute of Madrid, Consejo Superior de Investigaciones Científicas, Madrid 28049 (Spain).
⁴ Visiting Scholar at University of California - Berkeley, Institute of Chemistry, University of Zürich, Winterthurestrasse, 190, 8057 Zürich (Switzerland).
⁵ Department of Chemistry, University of California-Berkeley, Materials Sciences Division, Lawrence Berkeley National Laboratory, Kavli Energy Nanosciences Institute at Berkeley, Center for Global Science at Berkeley, Berkeley, CA 94720 (USA). yaghi@berkeley.edu.
⁶ King Abdulaziz City of Science and Technology, P.O. Box 6086, Riyadh 11442 (Saudi Arabia). yaghi@berkeley.edu.

PMID: 26352027
DOI: 10.1002/anie.201505461

Abstract

The identification and characterization of defects, on the molecular level, in metal-organic frameworks (MOFs) remain a challenge. With the extensive use of single-crystal X-ray diffraction (SXRD), the missing linker defects in the zirconium-based MOF UiO-66, Zr6 O4 (OH)4 (C8 H4 O4 )6 , have been identified as water molecules coordinated directly to the zirconium centers. Charge balancing is achieved by hydroxide anions, which are hydrogen bonded within the pores of the framework. Furthermore, the precise nature of the defects and their concentration can be manipulated by altering the starting materials, synthesis conditions, and post-synthetic modifications.

Keywords: UiO-66; X-ray diffraction; metal-organic frameworks; single crystals; structure elucidation.