Coronoid nanographene C-216 as hydrogen purification membrane: A density functional theory study
Y Liu and W Liu and J Hou and YF Dai and JL Yang, CARBON, 135, 112-117 (2018).
The first coronoid nanographene C-216 molecule, which is an extended polycyclic aromatic hydrocarbon containing a defined cavity, was studied throughly as a hydrogen purifier using the density functional theory and molecular dynamics simulations. It is demonstrated that C-216 is an effective ultimate membrane for hydrogen purification with a moderate penetrating energy barrier of about 0.615 eV. Furthermore, C-216 is superior to the porous graphene, polyphenylene, and other traditional membranes since the selectivity of H-2 to O-2, N-2, NO, H2O, CO and CO2 on C-216 surface is higher than other membranes. Meanwhile, the recent successful synthesis of nanographene C-216 in the laboratory provides the possibility of the industrial applications. (C) 2018 Elsevier Ltd. All rights reserved.
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