A remarkable two-dimensional membrane for multifunctional gas separation: halogenated metal-free fused-ring polyphthalocyanine

ZS Meng and YD Zhang and Q Shi and YZ Liu and AJ Du and RF Lu, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20 (2018).

DOI: 10.1039/c8cp01648h

We theoretically explore the structural and mechanical properties of metal-free fused-ring polyphthalocyanine (H2PPc) and halogenated H2PPc (F-H2PPc and Cl-H2PPc) membranes, and the energy profiles for gaseous H-2, CO, CH4, CO2 and N-2 molecules adsorbing on and passing through these monolayers. Importantly, we reconsider in depth the values of the parameters in the definition of permeance, and corroborate the validity of the model from first-principles theory with the results of H-2 diffusion from classic molecular dynamics simulations. With well-defined nanosized pores, halogenated H2PPc monolayers turn out to be multifunctional gas separation membranes, i.e. F-H2PPc for H-2/CO, H-2/CH4, CO2/N-2, CO2/CH4, CO/CH4 and N-2/CH4 separation as well as Cl- H2PPc for H-2/CO, H-2/CH4 and H-2/CO2 separation, which should be of great potential in energy and environmental fields.

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