Excavating hidden adsorption sites in metal-organic frameworks using rational defect engineering.

ABSTRACT: 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 integ

SUBMITTER: Chong S 

PROVIDER: S-EPMC5691151 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature