High-throughput screening of metal–organic frameworks for kinetic separation of propane and propene. Issue 40 (13th October 2020)

• Record Type: Journal Article
• Authors: Pramudya, Yohanes; Bonakala, Satyanarayana; Antypov, Dmytro; Bhatt, Prashant M.; Shkurenko, Aleksander; Eddaoudi, Mohamed; Rosseinsky, Matthew J.; Dyer, Matthew S.
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 40(2020)
• Page Start: 23073
• Page End: 23082
• Publication Date: 2020-10-13
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp03790g
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We report the first screening workflow that identifies flexible porous materials suitable for kinetic separation of gases. Abstract : We apply molecular simulations to screen a database of reported metal–organic framework structures from the computation-ready, experimental (CoRE) MOF database to identify materials potentially capable of separating propane and propene by diffusion. We report a screening workflow that uses descriptor analysis, conventional molecular dynamics (MD), and Nudged Elastic Band (NEB) energy barrier calculations at both classical force field and Density Functional Theory (DFT) levels. For the first time, the effects of framework flexibility on guest transport properties were fully considered in a screening process and led to the identification of candidate MOFs. The hits identified by this proof-of-concept workflow include ZIF-8 and ZIF-67 previously shown to have large differences in propane and propene diffusivities as well as two other materials that have not been tested experimentally yet. This work emphasises the importance of taking into account framework flexibility when studying guest transport in porous materials, demonstrates the potential of the data-driven identification of high-performance materials and highlights the ways of improving the predictive power of the screening workflow.