In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Deeg, Kathryn S.; Damasceno Borges, Daiane; Ongari, Daniele; Rampal, Nakul; Talirz, Leopold; Yakutovich, Aliaksandr V.; Huck, Johanna M.; Smit, Berend

doi:10.1021/acsami.0c01659

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Journal Article · Thu Mar 26 00:00:00 EDT 2020 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.0c01659· OSTI ID:1801402

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Univ. of California, Berkeley, CA (United States); Ecole Polytechnique Federale Lausanne (Switzerland); OSTI
Ecole Polytechnique Federale Lausanne (Switzerland); Instituto de Física, Universidade Federal de Uberlândia (Brasil)
Ecole Polytechnique Federale Lausanne (Switzerland)
Univ. of California, Berkeley, CA (United States); Univ. of Cambridge (United Kingdom)
Ecole Polytechnique Federale Lausanne (Switzerland); Univ. of California, Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Ecole Polytechnique Federale Lausanne (Switzerland)

We screen a database of more than 69 000 hypothetical covalent organic frameworks (COFs) for carbon capture using parasitic energy as a metric. 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; more than 70 are better performers than the best experimental COFs and several perform similarly to Mg-MOF-74. We analyze the effect of pore topology on carbon capture performance to guide the development of improved carbon capture materials.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0001015

OSTI ID:: 1801402

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 19 Vol. 12; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

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