Free Energy of Ligand Removal in the Metal–Organic Framework UiO-66
MetadataShow full item record
We report an investigation of the “missing-linker phenomenon” in the Zr-based metal–organic framework UiO-66 using atomistic force field and quantum chemical methods. For a vacant benzene dicarboxylate ligand, the lowest energy charge-capping mechanism involves acetic acid or Cl–/H2O. The calculated defect free energy of formation is remarkably low, consistent with the high defect concentrations reported experimentally. A dynamic structural instability is identified for certain higher defect concentrations. In addition to the changes in material properties upon defect formation, we assess the formation of molecular aggregates, which provide an additional driving force for ligand loss. These results are expected to be of relevance to a wide range of metal–organic frameworks.
Showing items related by title, author, creator and subject.
A framework for proactive construction defect management using BIM, augmented reality and ontology-based data collection templatePark, Chan-Sik; Lee, Do-Yeop; Kwon, Oh-Seong; Wang, Xiangyu (2013)In construction process, defects occur inevitably and repeatedly. It is one of the primary causes of project schedule and cost overruns. Many studies on defect causation analysis and management system have been conducted ...
Walker, A.; Woodley, S.; Slater, B.; Wright, Kathleen (2009)We have studied the formation and migration of point defects within the magnesium sub-lattice inforsterite using a combination of empirical and quantum mechanical modelling methodologies. Empiricalmodels based on a ...
Almusharraf, Abdullah; Whyte, Andrew (2012)One of the construction industry’s major problem areas is the potential negative impact of overlapping tasks within on-site work programmes as part of an integrated critical-path, work-breakdown-structured approach; this ...