Rational Design and Synthesis of Zeolitic Imidazolate Frameworks (ZIFs): an experimental and statistical approach


One of the novel and most promising alternatives to combine the advantages of microporous zeolites and metal organic frameworks (i.e., high porosity, framework diversity, transition metal centers and tailored linkers) resides in the nanoporous imidazole-based MOFs: zeolitic imidazole frameworks (ZIFs). ZIFs comprise a network of corner units (transition metals) and linker units (imidazole molecules which can be further functionalised) that allow a manifold of frameworks due to their structural analogy to zeolites). ZIFs offer many interesting and promising features compared with other porous materials, such as the possibility to tailor these materials for specific applications; different framework zeolite structures, with different cavities and windows; and exceptional chemical stability in refluxing organic solvents, water, and aqueous alkaline solution, compared with other MOFs. Yet to date, the discovery of promising novel porous materials for specific adsorption applications is happening by trial and error rather than by rational design. In this way, molecular simulations provide an outstanding tool to predict the performance of the materials and, like so, to select the optimal structures for a given application. This project will address three objectives: i) identify optimal ZIFs structures through the simulation of its adsorption performance, ii) the synthesis and characterisation of pre-selected ZIFs using different computational and experimental techniques, iii) the assessment of their performance for industrial applications by simulations and experiments. More specifically, the target applications are: a) gas separation of CO2/CH4 and xylenes mixtures as well as gas purification; b) storage of CH4 and H2; c) capture of CO2. The novelty of this work lies in the synergetic combination of tools from different areas and disciplines to produce advances that are of both fundamental scientific interest and of engineering relevance in industrial applications

  • Status
  • Completed
  • Project Launch
  • 01 September 2009
  • Project completed
  • 31 August 2011
materials molecular simulation Carbon Capture and Storage