Modeling the Effect of Defects and Disorder in Amorphous Metal-Organic Frameworks.

ABSTRACT: Amorphous metal-organic frameworks (aMOFs) are a class of disordered framework materials with a defined local order given by the connectivity between inorganic nodes and organic linkers, but absent long-range order. The rational development of function for aMOFs is hindered by our limited understanding of the underlying structure-property relationships in these systems, a consequence of the absence of long-range order, which makes experimental characterization particularly challenging. Here, we use a versatile modeling approach to generate in silico structural models for an aMOF based on Fe trimers and 1,3,5-benzenetricarboxylate (BTC) linkers, Fe-BTC. We build a phase space for this material that includes nine amorphous phases with different degrees of defects

SUBMITTER: Bechis I 

PROVIDER: S-EPMC9609304 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature