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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Rogge, Sven ; Wieme, Jelle ; Vanduyfhuys, Louis ; Vandenbrande, Steven ; Maurin, Guillaume ; Verstraelen, Toon ; Waroquier, Michel ; Van Speybroeck, Veronique

2016

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Título:
Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion
Autor: Rogge, Sven ; Wieme, Jelle ; Vanduyfhuys, Louis ; Vandenbrande, Steven ; Maurin, Guillaume ; Verstraelen, Toon ; Waroquier, Michel ; Van Speybroeck, Veronique
Assuntos: CANONICAL ENSEMBLE ; Chemistry ; CRYSTALLINE POROUS MATERIALS ; ISORETICULAR MOFS ; MECHANICAL-PROPERTIES ; METAL-ORGANIC FRAMEWORKS ; MM3 FORCE-FIELD ; MOLECULAR-DYNAMICS ; STABILITY ; VAN-DER-WAALS ; ZEOLITIC IMIDAZOLATE FRAMEWORKS
Notas: CHEMISTRY OF MATERIALS
ISSN: 0897-4756
Descrição: In this Article, we present a molecular-level understanding of the experimentally observed loss of crystallinity in UiO-66-type metal organic frameworks, including the pristine UiO-66 to-68 as well as defect-containing UiO-66 materials, under the influence of external pressure. This goal is achieved by constructing pressure-versus-volume profiles at finite temperatures using a thermodynamic approach relying on ab initio derived force fields. On the atomic level, the phenomenon is reflected in a sudden drop in the number of symmetry operators for the crystallographic unit cell because of the disordered displacement of the organic linkers with respect to the inorganic bricks. For the defect-containing samples, a reduced mechanical stability is observed, however, critically depending on the distribution of these defects throughout the material, hence demonstrating the importance of judiciously characterizing defects in these materials.
Data de criação/publicação: 2016
Idioma: Inglês

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Thermodynamic insight in the high-pressure behavior of UiO-66: effect of linker defects and linker expansion

Rogge, Sven ; Wieme, Jelle ; Vanduyfhuys, Louis ; Vandenbrande, Steven ; Maurin, Guillaume ; Verstraelen, Toon ; Waroquier, Michel ; Van Speybroeck, Veronique

2016

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