Diffusion and Separation of H2, CH4, CO2, and N2 in Diamond-Like Frameworks

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/H2, CO2/N2, CO2/CH4 and CH4/H2 mixtures. Diamondyne (also named D-Carbon) shows high membrane selectivity for gas mixtures of CO2/H2, CO2/N2, CO2/CH4, and CH4/H2 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/H2 and CO2/N2 separation. Moreover, diamondyne and TND-2 exceed the Robeson’s upper line for CO2/N2 mixtures. The separation performance of diamondyne for CO2/CH4 mixtures also exceeds the Robeson’s 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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