Computation-Ready, Experimental Covalent Organic Framework for Methane Delivery: Screening and Material Design

Abstract

CH 4 storage associated with adsorbed natural gas technology attracts considerable researches on finding porous materials with remarkable CH 4 delivery performance. In this work, we update the online accessible computation-ready, experimental (CoRE) covalent organic frameworks (COFs) database with 280 COFs in 12 topologies. All framework structures are constructed and compiled from the respective experimental studies and are further evaluated for CH 4 delivery. The highest deliverable capacity (DC) between 65 and 5.8 bar among the CoRE COFs is 190 v(STP)/v at 298 K achieved by 3D PI-COF-4. Structure−property relationships show that large volumetric surface area generally benefits CH 4 delivery. 2D-COFs can also be top performing materials if constructing their pore channels is passable in three dimensions, as the volumetric surface area will be increased accordingly. This idea can be realized by enlarging the interlayer spacings of 2D-COFs. We also evaluate the DC of CoRE COFs under conditions of 233 K, 65 bar (storage) and 358 K, 5.8 bar (discharge). The highest DC obtained from the CoRE COFs and the designed 2D-COFs are 314 and 337 v(STP)/v, respectively.

Can COFs replace MOFs in flue gas separation? high-throughput computational screening of COFs for CO2/N2 separation

“…38 Tong et al 39 computationally studied 46 COFs for separation of CH 4 /H 2 , CO 2 /CH 4 , and CO 2 /H 2 mixtures at PSA condition and showed that COFs offer better CO 2 working capacities (>3 mol kg À1 ) than many conventional zeolites and common MOFs. A computation-ready experimental COF database (CoRE COF) consisting of 187 solvent-free COFs was created, 40 later expanded 41 and nally reported to include 309 COFs which facilitated high-throughput computational screening of these materials. 42 Using this database, 290 functionalized COFs were designed and 137 of these COFs were predicted to perform better than conventional polymers for membrane-based CO 2 / CH 4 separation.…”

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

“…This development has, in turn, entailed the development of crystal structure prediction where databases of millions of hypothetical materials to be screened for different properties are arising 16−21 in addition to those of already synthesized structures. 22−27…”

The role of molecular modelling and simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

“…Despite our focus on MOFs, open databases of computation-ready covalent organic frameworks (COFs) [194] and porous organic cage molecules [195] have emerged as well. Tong et al [196, 197] prepared a database of 280 disorder- and solvent-free, experimentally synthesised COF structures (both 2D and 3D) ready for molecular simulations. Miklitz et al [198] compiled a database of 41 intrinsically porous cage molecules from the CSD.…”