Database Design for Double-Linker Metal–Organic Frameworks

Abstract

Most metal−organic frameworks are composed of a single organic linker bridging between two different metal clusters. On the other hand, "double-linker" MOFs, which can be formed by bridging two different metal clusters with two organic ligands, are comparatively rare. In this work, we devise an algorithm that can computationally generate these double-linker MOFs and use our strategy to build a large database of hypothetical double-linker MOFs. These MOFs tend to have large pore volumes compared to other experimentally synthesized MOFs and can serve to expand the set of potential MOFs for various energy and environmental-related applications.

Simulation and Machine Learning-Integrated Investigation of Double-Linker MOFs for the Separation of CF4 from CH4 and N2

“…For that purpose, a high-quality relative energy analysis of DL-MOFs would be needed. The results of a force-field-based energy analysis of DL-MOFs can be summarized as follows: to identify structures that were more likely to be synthesizable among different polymorphs, total energies of all DL polymorphs created and geometry optimized (over 10,000) were computed using UFF parameters. The provided DL-MOFs by Ryu and Kim were the ones that were identified as low-energy polymorphs of DL-MOFs constructed (top 10% in terms of low-energy).…”

“…The results of a force-field-based energy analysis of DL-MOFs can be summarized as follows: to identify structures that were more likely to be synthesizable among different polymorphs, total energies of all DL polymorphs created and geometry optimized (over 10,000) were computed using UFF parameters. The provided DL-MOFs by Ryu and Kim were the ones that were identified as low-energy polymorphs of DL-MOFs constructed (top 10% in terms of low-energy). It should be noted that the synthesized MOF, GUGJEZ, has comparably low total energy with respect to some of the structures constructed, suggesting that the syntheses of (at least some of) the DL-MOFs could be feasible.…”

“…Since solvents were not used during the structure assembly process, no solvent cleaning procedure followed. In this study, crystallographic information files (cif) of DL-MOF structures are obtained from Ryu and Kim and used without any modification. The pore characteristics [e.g., probe-occupiable void fraction and pore-limiting diameter (PLD)] of DL-MOFs are attained via Zeo++, , where a probe with a 3.68 Å diameter is utilized where applicable.…”

“…Among the various classes of porous materials, metal–organic frameworks (MOFs) composed of inorganic and organic building blocks have attracted great interest due to their high porosity and tailorable physical and chemical features . Thanks to the numerous combinations of metal nodes and organic linkers, more than 100,000 MOFs have been synthesized and hypothetical MOF databases with different properties have been constructed. − Recently, a database of double-linker MOFs (DL-MOFs), in which two metal clusters are connected by two organic linkers instead of the usual single linker, has been created . The unorthodox design of DL-MOFs can enable the efficient separation of various gases, including small molecule gases.…”

Encapsulation of TixFeyLamOz nanoparticles into NH2-MIL-125(Ti) to fabricate a promising photocatalyst for the C–N coupling reaction

“…26 MOFs are less thermally and chemically stable compared to porous mineral solids, even though some of them decompose when exposed to air or moisture. 27 Considering the high surface area and porous structure of MOFs, 28 it is possible to introduce photosensitizers such as polyoxometalates (POMs), 29 metal/metal oxide nanoparticles, or semiconductors 30 that increase the photocatalytic efficiency and confer greater stability under moist conditions. 31 For this purpose, some strategies have been conducted that incorporate specific catalytic activity into MOFs, e.g.…”