Modeling adsorption properties of structurally deformed metal-organic frameworks using structure-property map

Area of Science:

• Materials Science
• Computational Chemistry
• Chemical Engineering

Background:

• Structural deformation in metal-organic frameworks (MOFs) leads to loss of long-range order, creating amorphous materials that are difficult to model computationally.
• Conventional methods struggle with characterizing the properties of these structurally compromised MOFs, hindering their application and study.

Purpose of the Study:

• To develop a novel computational approach for predicting the adsorption properties of structurally deformed MOFs.
• To establish a method for indirectly obtaining adsorption characteristics of amorphous MOFs using data from their crystalline counterparts.

Main Methods:

• Construction of a comprehensive structure-property map using molecular simulations of over 12,000 crystalline MOFs.
• Inclusion of key material descriptors such as Henry coefficient, heat of adsorption, and pore volume in the map.
• Mapping experimental data of deformed MOFs (SNU-200, MOF-5, Ni-MOF-74) onto the simulated crystalline MOF structure-property map.

Main Results:

• Experimentally deformed MOFs exhibited adsorption properties similar to their nearest crystalline neighbors identified on the structure-property map.
• The study successfully demonstrated the transformation of adsorption properties from crystalline MOFs to their deformed counterparts.
• The approach provides a viable pathway for estimating properties of MOFs where structural information has been lost due to deformation.

Conclusions:

• A structure-property map derived from crystalline MOFs can effectively predict adsorption properties of deformed MOFs.
• This indirect method offers a new strategy for characterizing amorphous MOFs and materials with lost structural integrity.
• The findings open avenues for understanding and utilizing degraded MOFs in various applications.