In Silico Discovery of Covalent Organic Frameworks for Carbon Capture | Zendy

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

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In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Author(s) -

Kathryn S. Deeg,

Daiane Damasceno Borges,

Daniele Ongari,

Nakul Rampal,

Leopold Talirz,

Aliaksandr V. Yakutovich,

Johanna M. Huck,

Berend Smit

Publication year - 2020

Publication title -

acs applied materials and interfaces

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.535

H-Index - 228

eISSN - 1944-8252

pISSN - 1944-8244

DOI - 10.1021/acsami.0c01659

Subject(s) - carbon fibers , materials science , covalent bond , metric (unit) , in silico , amine gas treating , nanotechnology , topology (electrical circuits) , computer science , organic chemistry , chemistry , biochemistry , operations management , mathematics , combinatorics , composite number , economics , composite material , gene

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 CO 2 -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.

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