| Full text | |
| Author(s): |
Deeg, Kathryn S.
[1, 2]
;
Borges, Daiane Damasceno
[3, 2]
;
Ongari, Daniele
[2]
;
Rampal, Nakul
[4, 5]
;
Talirz, Leopold
[2, 6]
;
Yakutovich, V, Aliaksandr
;
Huck, Johanna M.
[4, 7]
;
Smit, Berend
[1, 4, 7]
Total Authors: 8
|
| Affiliation: | [1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 - USA
[2] Ecole Polytech Fed Lausanne EPFL, Lab Mol Simulat LSMO, Inst Sci & Ingn Chim ISIC, CH-1951 Sion - Switzerland
[3] Univ Fed Uberlandia, Inst Fis, BR-38408100 Uberlandia, MG - Brazil
[4] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 - USA
[5] Univ Cambridge, Dept Chem Engn & Biotechnol, Adsorpt & Adv Mat Lab AAML, Cambridge CB3 0AS - England
[6] V, Ecole Polytech Fed Lausanne EPFL, Fac Sci & Tech Ingenieur, Theory & Simulat Mat THEOS, CH-1015 Lausanne - Switzerland
[7] Yakutovich, Aliaksandr, V, Ecole Polytech Fed Lausanne EPFL, Lab Mol Simulat LSMO, Inst Sci & Ingn Chim ISIC, CH-1951 Sion - Switzerland
Total Affiliations: 7
|
| Document type: | Journal article |
| Source: | ACS APPLIED MATERIALS & INTERFACES; v. 12, n. 19, p. 21559-21568, MAY 13 2020. |
| Web of Science Citations: | 9 |
| 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. (AU) | |
| FAPESP's process: | 17/24753-9 - Large-scale screening of metal organic frameworks |
| Grantee: | Daiane Damasceno Borges |
| Support Opportunities: | Scholarships abroad - Research Internship - Post-doctor |