Jump to main content
Jump to site search


Anomalous proton conduction behavior across nanoporous two-dimensional conjugated aromatic polymer membrane

Abstract

We investigate aqueous proton penetration behavior across the newly synthesized nanoporous two-dimensional conjugated aromatic polymer (2D-CAP) membrane using extensive ReaxFF reactive molecular dynamics simulations. We found the proton penetration energy barrier across 2D-CAP is twice as high as that of graphtetrayne, even though 2D-CAP exhibits a larger pore size. Detailed analysis indicates that the anomalous high proton conduction energy barrier of 2D-CAP originates from its unique atomic nanopore structure. The hydrogen atoms at the periphery of the 2D-CAP nanopores can form a stable local hydrogen bond network with water molecules inside or surrounding the nanopores. The mobility of water molecules involved in this local hydrogen bond network will be significantly lowered, and the proton transportation process across the nanopores will thus be impeded. Our results show that the proton penetration behavior across nanoporous 2D materials is influenced not only by the pore size, but also by the decorated atoms or functional groups at the pore edges. Hydrogen atoms at the periphery of nanopores with certain geometry can form stable local hydrogen bond network with neighboring water molecules, further hampering the proton conductivity.

Back to tab navigation

Supplementary files

Article information


Accepted
20 Dec 2019
First published
23 Dec 2019

Phys. Chem. Chem. Phys., 2020, Accepted Manuscript
Article type
Paper

Anomalous proton conduction behavior across nanoporous two-dimensional conjugated aromatic polymer membrane

L. Shi, Z. Ying, A. Xu and Y. Cheng, Phys. Chem. Chem. Phys., 2020, Accepted Manuscript , DOI: 10.1039/C9CP06372B

Social activity

Search articles by author

Spotlight

Advertisements