January 7, 2020 - by Simone Ulmer

It is possible to extract the greenhouse gas carbon dioxide (CO2) directly from the atmosphere or at its point of origin — for example, at coal-fired power plants. Technical processes and special materials are methods used to do this, with the aim of slowing down the increase of CO2 in the atmosphere and thus counteracting global warming. Materials that seem particularly suitable for this purpose are so-called metal-organic-frameworks (MOFs). However, MOFs that have been optimized for this purpose so far have shown a problem: The water in the flue gases competes with CO2 for the same adsorption sites and thus reduces the efficiency of CO2 capture. An international research team, led by Berend Smit, professor at the Laboratory of Molecular Simulation of EPFL, has now scanned more than 300¸000 MOFs to find suitable candidates that do not interact with water. CSCS’ "Piz Daint” was one of the supercomputers used in this screening study. In collaboration with experimental researchers, the team even succeeded in synthesizing two of the promising MOFs. In their publication recently published in the scientific journal "Nature", the researchers emphasised that it will be necessary to test the performance of these MOFs in an industrial setting and consider the full capture process in order to identify the optimal separation material.

(Image on top: The German Boxberg lignite-fired power plant - Image: Torsten Kellermann on Unsplash)


Boyd PA, Chidambaram A, Garcia-Diez E, Ireland CP, Daff TD, Bounds R, Gladysiak A, Schouwink P, Moosavi SM, Maroto-Valer MM, Reimer JA, Navarro JAR, Woo TK, Garcia S, Stylianou KC, and Smit B, Data-driven design of metal-organic frameworks for wet flue gas CO2 capture Nature 576 (7786), 253 (2019) http://dx.doi.org/10.1038/s41586-019-1798-7