Materials design by evolutionary optimization of functional groups in metal-organic frameworks.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 28138523.
- Also identified by DOI 10.1126/sciadv.1600954 and PMC identifier 5262444.
- Licence recorded as CC BY-NC.
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Abstract
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<sub>2</sub> uptake capacity of 141 experimentally characterized MOFs under conditions relevant for postcombustion CO<sub>2</sub> 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<sub>2</sub> 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<sub>2</sub> adsorption increase by more than 400%. The structures of the high-performing MOFs are provided as potential targets for synthesis.