Metal organic frameworks (MOFs) are an emerging class of microporous materials which are generating considerable interest due to their high capacity for CO2 sequestration and storage.  Computational methods of studying MOF materials have recently become an important complement to synthetic work.  With computation, detailed research can be carried out on aspects of a MOF which give rise to preferential adsorption, quantity adsorbed, and gas binding character.  By applying well established predictive algorithms we intend to propose, in silico, novel MOFs designed to capture greenhouse gases.This study investigates the implementation of high throughput (HT) screening on isoreticular MOFs (irMOFs).  The subclass of isoretcular MOFs possess the property that substituents on the organic linker molecules can be changed without altering the topology of the framework.  Novel MOF materials with high CO2 gas selectivity and absolute adsorption are screened by altering functional groups on a series of irMOFs.

Computational high throughput screening of irMOFs: Proposing new materials for CO<sub>2</sub> capture

242nd National Meeting (2011)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.

Computational high throughput screening of irMOFs: Proposing new materials for CO2 capture

Computational high throughput screening of irMOFs: Proposing new materials for CO₂ capture