A Materials Genomic approach to predicting MOF structures for carbon capture in the presence of water

Project leader

Funding source

Swedish Research Council - Vetenskapsrådet (VR)

Project Details

Start date: 01/01/2016
End date: 31/12/2018
Funding: 3150000 SEK


We propose to develop a Materials Genomic approach to address a key challenge when identifying materials for carbon capture: How can Metal-organic frameworks (MOFs) to be designed in such a way that the impact of water on the CO2 uptake and selectivity is minimized? This approach involves computational screening of a large number of MOF structures in a procedure outlined by the following steps: 1. Generate a representative set of MOF structures from elementary building blocks 2. Generate the force fields using periodic DFT computations and test towards experimental data 3. Evaluate the performance using the parasitic energy metric modified to include water 4. Identify key characteristics and structure-property dependencies 5. Predict and tailor novel MOFs optimized for carbon capture in water rich flue gases This study will contribute substantially to the fundamental knowledge of the area and industrial applicability. From a scientific point the major challenge is to develop the methodologies to sufficiently accurate predict the structure of a MOF and predict its water isotherms before synthesis. From a practical point identifying a material that can capture carbon in wet flue gasses would be a major breakthrough. Being part of Prof. Smit’s group at EPFL will give me the opportunity to learn these valuable large-scale screening methods from the best in a top research environment distinguished by extensive interactions between theoreticians and experimentalists.

Last updated on 2017-28-07 at 12:11