Understanding CO<sub>2</sub>/CH<sub>4</sub> Separation in Pristine and Defective 2D MOF CuBDC Nanosheets via Nonequilibrium Molecular Dynamics
Merilent Kallo, Matthew J. Lennox
Abstract
compared to the bulk CuBDC MOF which is due to the mass transfer resistance of the methane molecules on the surface of the nanosheet. Our results show that it is essential to consider the real mixture in these systems rather than relying solely on pure component data and ideal selectivity. Furthermore, the separation is shown to be sensitive to the presence of missing linker defects in the nanosheets. Only 10% of missing linkers result in nonselective nanosheets. Hence, the importance of a defect-free synthetic method for CuBDC nanosheets is underlined.
Topics & Concepts
NanosheetMetal-organic frameworkNon-equilibrium thermodynamicsMolecular dynamicsMoleculeChemical physicsSelectivityMethaneMaterials scienceAdsorptionDiffusionWork (physics)Gas separationNanotechnologyChemical engineeringChemistryMembraneThermodynamicsComputational chemistryPhysical chemistryOrganic chemistryPhysicsCatalysisEngineeringBiochemistryMetal-Organic Frameworks: Synthesis and ApplicationsMembrane Separation and Gas TransportCarbon Dioxide Capture Technologies