Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Peter G. Boyd, Arunraj Chidambaram, Enrique García-Díez, Christopher P. Ireland, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak, Pascal Schouwink, Seyed Mohamad Moosavi, M. Mercedes Maroto-Valer, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo (), Susana Garcia (), Kyriakos C. Stylianou () and Berend Smit ()
Additional contact information
Peter G. Boyd: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Arunraj Chidambaram: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Enrique García-Díez: Heriot-Watt University
Christopher P. Ireland: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Thomas D. Daff: University of Ottawa
Richard Bounds: University of California, Berkeley
Andrzej Gładysiak: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Pascal Schouwink: Institut des Sciences et Ingénierie Chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Seyed Mohamad Moosavi: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
M. Mercedes Maroto-Valer: Heriot-Watt University
Jeffrey A. Reimer: University of California, Berkeley
Jorge A. R. Navarro: Universidad de Granada
Tom K. Woo: University of Ottawa
Susana Garcia: Heriot-Watt University
Kyriakos C. Stylianou: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)
Berend Smit: Valais (ISIC), École Polytechnique Fédérale de Lausanne (EPFL)

Nature, 2019, vol. 576, issue 7786, 253-256

Abstract: Abstract Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation1. Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions2, much effort is focused on developing solid adsorbents that can efficiently capture CO2 from flue gases emitted from anthropogenic sources3. One class of materials that has attracted considerable interest in this context is metal–organic frameworks (MOFs), in which the careful combination of organic ligands with metal-ion nodes can, in principle, give rise to innumerable structurally and chemically distinct nanoporous MOFs. However, many MOFs that are optimized for the separation of CO2 from nitrogen4–7 do not perform well when using realistic flue gas that contains water, because water competes with CO2 for the same adsorption sites and thereby causes the materials to lose their selectivity. Although flue gases can be dried, this renders the capture process prohibitively expensive8,9. Here we show that data mining of a computational screening library of over 300,000 MOFs can identify different classes of strong CO2-binding sites—which we term ‘adsorbaphores’—that endow MOFs with CO2/N2 selectivity that persists in wet flue gases. We subsequently synthesized two water-stable MOFs containing the most hydrophobic adsorbaphore, and found that their carbon-capture performance is not affected by water and outperforms that of some commercial materials. Testing the performance of these MOFs in an industrial setting and consideration of the full capture process—including the targeted CO2 sink, such as geological storage or serving as a carbon source for the chemical industry—will be necessary to identify the optimal separation material.

Date: 2019
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DOI: 10.1038/s41586-019-1798-7

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