High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

Abstract

Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and organic ligands. The most important advantage of MOFs over well-known porous materials is the possibility to generate multiple materials with varying structural properties and chemical functionalities by changing the combination of metal centers and organic linkers during the synthesis. This leads to a large diversity of materials with various pore sizes and shapes that can be efficiently used for CO2 separations. Since the number of synthesized MOFs has already reached to several thousand, experimental investigation of each MOF at the lab-scale is not practical. High-throughput computational screening of MOFs is a great opportunity to identify the best materials for CO2 separation and to gain molecular-level insights into the structure-performance relationships. This type of knowledge can be used to design new materials with the desired structural features that can lead to extraordinarily high CO2 selectivities. In this mini-review, we focused on developments in high-throughput molecular simulations of MOFs for CO2 separations. After reviewing the current studies on this topic, we discussed the opportunities and challenges in the field and addressed the potential future developments.

Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening

“… 14 , 15 We recently reviewed the large-scale simulation studies that aim to examine MOF adsorbents for CO 2 separations. 16 Watanabe and Sholl 17 performed grand canonical Monte Carlo (GCMC) simulations to calculate the adsorption isotherms of pure CO 2 and N 2 in 359 MOFs and presented ideal CO 2 /N 2 selectivities at infinite dilution. Haldoupis et al 18 studied 489 MOFs using GCMC simulations and reported ideal CO 2 /N 2 selectivities at infinite dilution, which was the biggest set of estimations for adsorption-based CO 2 /N 2 separation in MOFs at that time.…”

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

“…Theinitial assessment for gas separation performances of MOFs is usually done using S ideal of MOFs in HTCS studies. [13,33] In Figure S7, we compared ideal CH 4 /H 2 selectivities of 1109 CFU-MOFs at infinite dilution, 1, 20, and 65 bar. Theh ighest differences are observed at infinite dilution.…”

Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing

“…Their functionalities can be well tuned by optimally selecting and/or changing the combination of metals and linkers, which provides them great potential as tunable materials for gas separations. Erucar and Keskin [49] summarized the fundamental steps for large-scale computational screening of MOFs (see Fig. 7).…”