In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

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.