Diffusion and Separation of H-2, CH4, CO2, and N-2 in Diamond-Like Frameworks

H Wang and DP Cao, JOURNAL OF PHYSICAL CHEMISTRY C, 119, 6324-6330 (2015).

DOI: 10.1021/jp512275p

We use grand canonical Monte Carlo and molecular dynamics simulations to systematically investigate the membrane-based separation performance of four diamond-like frameworks (PAF-1, Diamondyne, TND-1, and TND-2) for CO2/H-2, CO2/N-2, CO2/CH4 and CH4/H-2 mixtures. Diamondyne (also named D-Carbon) shows high membrane selectivity for gas mixtures of CO2/H-2, CO2/N-2, CO2/CH4, and CH4/H-2 compared to MOF and COF membranes. Comprehensively considering the permeation selectivity and permeability, we find that diamondyne and TND-2 are promising candidates for CO2/H-2 and CO2/N-2 separation. Moreover, diamondyne and TND-2 exceed the Robesons upper line for CO2/N-2 mixtures. The separation performance of diamondyne for CO2/CH4 mixtures also exceeds the Robesons upper limitation, indicating that diamondyne is also a promising candidate for separation of the CO2/CH4 mixtures. It is expected that this work can provide guidance and reference for development and design of high selectivity membranes for gas mixtures.

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