Ultrafast permeation of seawater pervaporation using single-layered C2N via strain engineering

Literature Information

Publication Date 2017-06-08
DOI 10.1039/C7CP01542A
Impact Factor 3.676
Authors

Zhongqiao Hu, Jun Wei


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Abstract

Emerging two-dimensional (2D) ultra-thin nanomaterials are ideal candidates for next-generation high-throughput membranes. 2D carbon nitride C2N possesses intrinsic regular and uniformly distributed sub-nanometer pores which probably allow a high permeation flux. This work reports on the investigation of seawater pervaporation through a single-layered C2N membrane via a combined approach of first-principles calculations and molecular dynamics simulations. The C2N layer remains stable when the strain is less than a threshold point of 12% at which the pore size is enlarged by 50%. The strained C2N membrane only allows water molecules from seawater to permeate, and the water flux in C2N is enhanced by one to four orders of magnitude compared to that in other membranes. The water flux exhibits an Arrhenius-type relation with temperature. The hydrogen-bonding interaction among water molecules in C2N is weaker and decays faster than that in bulk water, which is because it is energetically unfavorable for water molecules to enter C2N. This proof-of-concept study suggests that C2N might be an appealing membrane material for seawater pervaporation.

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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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