In Silico Discovery of Covalent Organic Frameworks for Carbon Capture.
ACS Appl Mater Interfaces
; 12(19): 21559-21568, 2020 May 13.
Article
em En
| MEDLINE
| ID: mdl-32212619
ABSTRACT
We screen a database of more than 69â¯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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
ACS Appl Mater Interfaces
Assunto da revista:
BIOTECNOLOGIA
/
ENGENHARIA BIOMEDICA
Ano de publicação:
2020
Tipo de documento:
Article
País de afiliação:
Estados Unidos