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

Literature Information

Publication Date 2018-06-04
DOI 10.1039/C8CP01648H
Impact Factor 3.676
Authors

Yadong Zhang, Qi Shi, Yuzhen Liu, Aijun Du, Ruifeng Lu


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Abstract

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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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