Effect of Metal–Organic Framework (MOF) Database Selection on the Assessment of Gas Storage and Separation Potentials of MOFs

Abstract

Development of computation‐ready metal–organic framework databases (MOF DBs) has accelerated high‐throughput computational screening (HTCS) of materials to identify the best candidates for gas storage and separation. These DBs were constructed using structural curations to make MOFs directly usable for molecular simulations, which caused the same MOF to be reported with different structural features in different DBs. We examined thousands of common materials of the two recently updated, very widely used MOF DBs to reveal how structural discrepancies affect simulated CH4, H2, CO2 uptakes and CH4/H2 separation performances of MOFs. Results showed that DB selection has a significant effect on the calculated gas uptakes and ideal selectivities of materials at low pressure. A detailed analysis on the curated structures was provided to isolate the critical elements of MOFs determining the gas uptakes. Identification of the top‐performing materials for gas separation was shown to strongly depend on the DB used in simulations.

Modulating fluorescence sensing properties of excited-state intramolecular proton transfer (ESIPT)-based metal organic frameworks (MOFs) by metal polarization

“…Metal-organic frameworks (MOFs) 5,6 are crystalline porous materials formed by self-assembly of appropriate metal ions/ clusters and organic ligands. Due to their large specific surface area and modifiable pore environment arising from diverse metal centers and versatile organic ligands showing rich connection modes, MOFs are widely used in the fields of gas storage and separation, 7,8 catalysis, [9][10][11] proton conduction 12,13 and fluorescence sensing.…”

Zr-MOFs for CF4/CH4, CH4/H2, and CH4/N2 separation: towards the goal of discovering stable and effective adsorbents

“…It should be noted that a recent study demonstrates the structural disparities in databases can result in considerably different gas uptakes, selectivities, and material rankings in material screening studies implying the necessity of highly accurate structures for accurate predictions. 31 These disparities may arise due to multiple reasons including lack of optimization, missing atoms, structural disorders, etc. Our study focuses on refined, optimized Zr-MOFs some of which (e.g., QAJJOD, QAJPEZ, ISENAX etc.)…”

“…20,21,26,27 Particularly considering gas separation applications for clean energy and environment purposes, so far, many experimental and theoretical studies using MOFs have been carried out. [28][29][30][31][32] Amongst them, the separation of mixtures involving methane has become one of the most widely investigated areas as the efficient separation/storage of methane can meet some part of the ever-increasing energy need of the societies at affordable cost as well as providing a feedstock for chemical manufacturing. While there are many methane involving gas mixtures found in the industrial premises and the atmosphere, our focus in this study is particularly on the separation of three gas mixtures: CF 4 /CH 4 , CH 4 /H 2 , and CH 4 /N 2 .…”

Recent Progress Using Solid-State Materials for Hydrogen Storage: A Short Review

“…Metal-organic frameworks (MOFs), which have a microporous crystalline structure comprising metal ions or clusters, are connected via molecular bridges [66][67][68]. MOFs have good stability, high void volumes, well-defined tailorable cavities of uniform size, high surface areas, and adjustable pore sizes [69][70][71]. In particular, the design flexibility for tuning the porosity of MOFs has attracted attention for their usage as hydrogen adsorbents [72].…”