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Metal–organic frameworks are known to contain defects within their crystalline structures.
Successful engineering of these defects can lead to modifications in material properties
that can potentially improve the performance of many existing frameworks. Herein,
we report the high-throughput computational screening of a large experimental metal–organic
framework database to identify 13 frameworks that show significantly improved methane
storage capacities with linker vacancy defects. The candidates are first identified
by focusing on structures with methane-inaccessible pores blocked away from the main
adsorption channels. Then, organic linkers of the candidate structures are judiciously
replaced with appropriate modulators to emulate the presence of linker vacancies,
resulting in the integration and utilization of the previously inaccessible pores.
Grand canonical Monte Carlo simulations of defective candidate frameworks show significant
enhancements in methane storage capacities, highlighting that rational defect engineering
can be an effective method to significantly improve the performance of the existing
Defects in metal-organic frameworks have an important impact on the properties of
resultant materials. Here, based on computational screening the authors identify 13
frameworks that experience drastic improvements in their methane storage capacities
upon introduction of linker vacancy defects.
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