In silico discovery of covalent organic frameworks for carbon capture
- Department of Chemistry, University of California, Berkeley, California, 94720, United States
- Instituto de Física, Universidade Federal de Uberlândia, Uberlândia-MG 38408-100, Brasil
- Laboratory of Molecular Simulation (LSMO), Institut des sciences et ingénierie chimiques (ISIC), Ecole polytechnique fédérale de Lausanne (EPFL) Valais, Rue de l’Industrie 17, 1951, Sion, Switzerland
- Adsorption and Advanced Materials Laboratory (AAML), Department of Chemical Engineering Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK
DOI10.24435/materialscloud:2020.0029/v1 (version v1, submitted on 24 March 2020)
How to cite this entry
Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit, In silico discovery of covalent organic frameworks for carbon capture, Materials Cloud Archive (2020), doi: 10.24435/materialscloud:2020.0029/v1.
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; over 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 in order to guide development of improved carbon capture materials.
Materials Cloud sections using this data
|6.2 MiB||Basic Properties of all COFs studied (includes all COFs in Figure 1 of the paper )|
|105.4 KiB||Properties from molecular simulations for a subset of COFs (includes all COFs in Figure 3 of the paper)|
|6.9 GiB||AiiDA v1.0.1 export file|
24 March 2020 [This version]