Computer simulations of 4240 MOF membranes for H2 /CH4 separations: insights into structure-performance relations

Journal of Materials Chemistry. A, Materials for Energy and Sustainability
Cigdem AltintasSeda Keskin

Abstract

Design of new membranes having high H2/CH4 selectivity and high H2 permeability is strongly desired to reduce the energy demand for H2 production. Metal organic frameworks (MOFs) offer a great promise for membrane-based gas separations due to their tunable physical and chemical properties. We performed a high-throughput computational screening study to examine membrane-based H2/CH4 separation potentials of 4240 MOFs. Grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations were used to compute adsorption and diffusion of H2 and CH4 in MOFs. Simulation results were then used to predict adsorption selectivity, diffusion selectivity, gas permeability and membrane selectivity of MOFs. A large number of MOF membranes was found to outperform traditional polymer and zeolite membranes by exceeding the Robeson's upper bound for selective separation of H2 from CH4. Structure-performance analysis was carried out to understand the relations between MOF membranes' selectivities and their pore sizes, surface areas, porosities, densities, lattice systems, and metal types. Results showed that MOFs with pore limiting diameters between 3.8 and 6 Å, the largest cavity diameters between 6 and 12 Å, surface areas less than 1000 m2...Continue Reading

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Citations

Apr 2, 2019·Journal of Materials Chemistry. A, Materials for Energy and Sustainability·Sadiye Velioglu, Seda Keskin
Nov 24, 2020·Chemical Society Reviews·Haozhen DouZhongwei Chen
Sep 8, 2018·ACS Applied Materials & Interfaces·Gokay AvciSeda Keskin
Aug 13, 2021·Molecular Systems Design & Engineering·Hakan Demir, Seda Keskin
Feb 26, 2019·Langmuir : the ACS Journal of Surfaces and Colloids·Hoeyeon KimJihan Kim
Nov 10, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Merilent T Kallo, Matthew J Lennox
May 4, 2018·ACS Applied Materials & Interfaces·Cigdem AltintasSeda Keskin
Aug 11, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Hilal Daglar, Seda Keskin
Mar 29, 2019·ACS Applied Materials & Interfaces·Pezhman Zarabadi-Poor, Radek Marek
Aug 31, 2021·Materials Advances·Hilal DaglarSeda Keskin
Sep 14, 2021·Faraday Discussions·Joseph Glover, Elena Besley
Sep 17, 2021·Industrial & Engineering Chemistry Research·Omer Faruk AltundalSeda Keskin

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Software Mentioned

Python
QONKOV
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OGAJEN
Zeo
PIZHOX

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