Aadesh Harale

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

Significance Modeling amorphous materials using the conventional molecular simulation method is exceedingly difficult because structural information of the material is absent. Here, we present a way to indirectly model structurally deformed metal–organic frameworks using a large number of simulation data for crystalline metal–organic frameworks. Our experimental/computational results demonstrate that computed adsorption properties of crystalline metal–organic frameworks can be transferred onto those of structurally deformed, amorphous metal–organic frameworks. This opens up a way to understand adsorption properties of amorphous materials. Structural deformation and collapse in metal-organic frameworks (MOFs) can lead to loss of long-range order, making it a challenge to model these amorphous materials using conventional computational methods. In this work, we show that a structure–property map consisting of simulated data for crystalline MOFs can be used to indirectly obtain adsorption properties of structurally deformed MOFs. The structure–property map (with dimensions such as Henry coefficient, heat of adsorption, and pore volume) was constructed using a large data set of over 12000 crystalline MOFs from molecular simulations. By mapping the experimental data points of deformed SNU-200, MOF-5, and Ni-MOF-74 onto this structure–property map, we show that the experimentally deformed MOFs share similar adsorption properties with their nearest neighbor crystalline structures. Once the nearest neighbor crystalline MOFs for a deformed MOF are selected from a structure–property map at a specific condition, then the adsorption properties of these MOFs can be successfully transformed onto the degraded MOFs, leading to a new way to obtain properties of materials whose structural information is lost.