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

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 perfor...

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Veröffentlicht in:	Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2018-04, Vol.6 (14), p.5836-5847
Hauptverfasser:	Altintas, Cigdem, Avci, Gokay, Daglar, Hilal, Gulcay, Ezgi, Erucar, Ilknur, Keskin, Seda
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Chemical properties Chemistry Computation Computer applications Computer simulation coordination polymers copper Diffusion energy Energy demand Heavy metals hydrogen Hydrogen production Mathematical models Membrane permeability Membranes Metal-organic frameworks Metals Methane Molecular dynamics Permeability physicochemical properties Screening Selectivity Separation Simulation Surface chemistry Upper bounds Zeolites
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