journal article·2020-05-13Open access

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

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

ACS Applied Materials & Interfaces· Volume 12· Issue 19

Abstract

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.
Source: openalex_inverted_index · Quality: baseline

Research context

OpenAlex topics: Covalent Organic Framework Applications · Metal-Organic Frameworks: Synthesis and Applications · Carbon Dioxide Capture Technologies

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Department of Chemistry, University of California, Berkeley, California 94720, United States

Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), École Polytechnique Fédérale de Lausanne (EPFL) Valais, 1951 Sion, Switzerland

Instituto de Física, Universidade Federal de Uberlândia, Uberlândia, MG 38408-100, Brasil

Adsorption and Advanced Materials Laboratory (AAML), Department of Chemical Engineering & Biotechnology, University of Cambridge, Cambridge CB3 0AS, U.K.

Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States

Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland

Funding

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung · Office of Science · Funda??o de Amparo ? Pesquisa do Estado de S?o Paulo · H2020 European Research Council · National Science Foundation · swiss universities

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