• DOI:10.1039/d0cp03790g
• Corpus ID: 222318003

High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene.

@article{Pramudya2020HighthroughputSO,
  title={High-throughput screening of metal-organic frameworks for kinetic separation of propane and propene.},
  author={Yohanes Pramudya and Satyanarayana Bonakala and Dmytro Antypov and Prashant M. Bhatt and Aleksander Shkurenko and Mohamed Eddaoudi and Matthew J. Rosseinsky and Matthew S. Dyer},
  journal={Physical chemistry chemical physics : PCCP},
  year={2020}
}

• Y. Pramudya, Satyanarayana Bonakala, +5 authors M. Dyer
• Published 13 October 2020
• Materials Science
• Physical chemistry chemical physics : PCCP

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.