Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks

Abstract

A collection of more than 20,000 experimentally derived crystal structures for metal–organic frameworks (MOFs) that do not have two- or three-dimensional covalently bonded networks has been developed from the materials available at the Cambridge Crystallographic Data Centre. Of these 20,000 1D MOFs, more than 12,000 structures have been verified to be solvent-free and in exact agreement with the stoichiometry of the synthesized materials. More than 10% of the complete data set comprise materials including two or more distinct metals. The band gaps of more than 12,000 1D MOFs have been computed at the density functional theory-generalized gradient approximation level, finding more than 2000 materials that have a zero band gap. Molecular simulations of CH4 adsorption in a small number of 1D MOFs indicated that adsorbate-induced deformation plays a significant role in determining adsorption isotherms in these materials. As a result, methods that have been used previously for high-throughput predictions of molecular adsorption in 3D MOFs are not suitable for 1D MOFs.

In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks

“…A maximum band gap of 0.53 eV is recorded for PtHITX_Bulk. In comparison, only one-tenth (∼20,00) of structures in the curated 1D MOF collection reported by Gharagheizi et al are metallic, while another one-tenth show a band gap below 1 eV. Furthermore, 546 1D MOFs are insulators (band gap >4 eV), while the band gaps of most structures are in the range of 1–4 eV.…”

“…More than 300 candidates were selected with excellent methane storage capacity. More recently, Gharagheizi et al 27 created a collection of ∼20,000 1D MOFs curated from the CSD non-disordered MOF subset that includes ∼2,000 electrically conductive structures. All these carefully curated databases allow the selection of materials with desired properties and performance for specific applications by the fast screening of hundreds and/or thousands of structures.…”

Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks

“…MOFs have been widely studied for various separation, catalysis, and gas storage applications . Because tens of thousands of distinct MOFs exist, − screening of MOFs as adsorbents using molecular simulations has become an important complement to direct experimental searches for high-performance materials. − The success of molecular simulation in MOFs relies on the availability of accurate force fields (FFs) for adsorbate–MOF and adsorbate–adsorbate interactions . FFs for adsorbate–adsorbate interactions are typically developed to reproduce experimental vapor–liquid equilibrium curves.…”

Advances in hydrophilic metal–organic frameworks for N-linked glycopeptide enrichment

“…Since the pioneering report of Yaghi and co-workers in 1999, MOFs have stimulated a significant research output in various fields, ranging from gas storage/separation, heterogeneous catalysis, and drug delivery to chemical sensing and beyond ( Li et al, 1999 ; Li et al, 2018 ; Liu Q et al, 2019 ; Hu et al, 2022 ; Wang J et al, 2022 ). To date, more than 20,000 MOFs have been reported ( Gharagheizi et al, 2022 ). In comparison with the substrates commonly used in proteomics (e.g., magnetic nanoparticles, silica, and graphene), MOFs feature outstanding diversity of metal ions and organic ligands.…”