Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
| Autor: | Jessica K. Bristow, Katrine L. Svane, Aron Walsh, Julian D. Gale |
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| Přispěvatelé: | The Royal Society |
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Renewable Energy Sustainability and the Environment 02 engineering and technology General Chemistry Electronic structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Crystallographic defect 0104 chemical sciences Chemistry Atomic orbital Chemical physics Lattice (order) Vacancy defect General Materials Science Density functional theory Metal-organic framework 0210 nano-technology Material properties |
| Zdroj: | Journal of Materials Chemistry. a |
| ISSN: | 2050-7496 2050-7488 |
| DOI: | 10.1039/c7ta11155j |
| Popis: | The energetics and electronic structure of defects in the metal–organic framework UiO-66 is investigated using density functional theory. Vacancy lattice sites in the metal–organic framework UiO-66 are known to have a profound effect on the material properties. Here we use density functional theory to compare the energies of defect arrangements containing missing linkers and missing metal clusters for different choices of charge compensation. Our results show that the preference for missing metal clusters or missing linker defects depends on the charge compensation as well as the overall concentration of defects in the crystal. Both regimes can be experimentally accessible depending on the synthesis conditions. We investigate the electronic structure of the different types of defects, showing that, despite some changes in the localisation of the frontier orbitals, the electronic energy levels are only weakly affected by the presence of point defects. |
| Databáze: | OpenAIRE |
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