Publication Date:
2016-11-25
Description:
A genetic algorithm that efficiently optimizes a desired physical or functional property in metal-organic frameworks (MOFs) by evolving the functional groups within the pores has been developed. The approach has been used to optimize the CO 2 uptake capacity of 141 experimentally characterized MOFs under conditions relevant for postcombustion CO 2 capture. A total search space of 1.65 trillion structures was screened, and 1035 derivatives of 23 different parent MOFs were identified as having exceptional CO 2 uptakes of 〉3.0 mmol/g (at 0.15 atm and 298 K). Many well-known MOF platforms were optimized, with some, such as MIL-47, having their CO 2 adsorption increase by more than 400%. The structures of the high-performing MOFs are provided as potential targets for synthesis.
Electronic ISSN:
2375-2548
Topics:
Natural Sciences in General
Permalink