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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

submitted on 31.01.2020, 21:04 and posted on 03.02.2020, 10:08 by Kathryn Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute CO2-framework interactions in molecular simulations, we develop a genetic algorithm to tune the charge equilibration method and derive accurate framework partial charges. Nearly 400 COFs are identified with parasitic energy lower than that of an amine scrubbing process using monoethanolamine. Furthermore, we identify over 70 top performers that, based on the same metrics of evaluation, perform comparably to Mg-MOF-74 and outperform reported experimental COFs for this application. We analyze the effect of pore topology on carbon capture performance in order to guide development of improved carbon capture materials.


ERC Advanced Grant (666983, MaGic)

Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Re- search Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0001015.

National Science Foundation Graduate Research Fellowship Program under Grant No. DGE 1106400. D.D.B. thanks FAPESP Grant No. 2017/24753-9

The NCCR MARVEL, funded by the Swiss National Science Foundation

The Swissuniversities P-5 “Materials Cloud” project (ID: 182-008)


Email Address of Submitting Author


Laboratory of molecular simulation (LSMO), Ecole Polytechnique Fédérale de Lausanne (EPFL)



ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest


Read the published paper

in ACS Applied Materials & Interfaces