Modelling the effect of defects and disorder in amorphous metal−organic frameworks

20 May 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 longer-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 modelling 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 and local order. These models are analyzed through a combination of structural analysis, pore analysis and pair distribution functions. Therefore, we are able to systematically explore the effects of the variation of each of these features, both in isolation and combined, for a disordered MOF system, something that would not be possible through experiment alone. We find that the degree of local order has a greater impact on structure and properties than the degree of defects. The approach presented here is versatile and allows for the study of different structural features and MOF chemistries, enabling the development of design rules for the rational design of aMOFs.


amorphous materials
computational chemistry
porous materials

Supplementary materials

SI: Modelling the effect of defects and disorder in amorphous metal−organic frameworks
Supporting Information


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