Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
Phys Chem Chem Phys. 2018 Jul 18;20(28):18931-18937. 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 H2, CO, CH4, CO2 and N2 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 H2 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 H2/CO, H2/CH4, CO2/N2, CO2/CH4, CO/CH4 and N2/CH4 separation as well as Cl-H2PPc for H2/CO, H2/CH4 and H2/CO2 separation, which should be of great potential in energy and environmental fields.
我们从理论上研究了无金属熔合环聚酞菁（H2PPc）和卤化 H2PPc（F-H2PPc 和 Cl-H2PPc）膜的结构和力学性能，以及气态 H2、CO、CH4、CO2 和 N2 分子在这些单层膜上吸附和通过的能量分布。重要的是，我们深入重新考虑了渗透率定义中参数的值，并通过经典分子动力学模拟中 H2 扩散的结果，从第一性原理理论上证实了该模型的有效性。具有明确的纳米级孔，卤化 H2PPc 单层膜成为多功能气体分离膜，即 F-H2PPc 可用于 H2/CO、H2/CH4、CO2/N2、CO2/CH4、CO/CH4 和 N2/CH4 分离，Cl-H2PPc 可用于 H2/CO、H2/CH4 和 H2/CO2 分离，这在能源和环境领域具有巨大的潜力。
