Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation

Hankel, Marlies, Jiao, Yan, Du, Aijun, Gray, Stephen K. and Smith, Sean C. (2012) Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation. Journal of Physical Chemistry C, 116 11: 6672-6676.


Author Hankel, Marlies
Jiao, Yan
Du, Aijun
Gray, Stephen K.
Smith, Sean C.
Title Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
1932-7455
Publication date 2012-03
Sub-type Article (original research)
DOI 10.1021/jp211930a
Volume 116
Issue 11
Start page 6672
End page 6676
Total pages 5
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Formatted abstract We propose a new route to hydrogen isotope separation which exploits the quantum sieving effect in the context of transmission through asymmetrically decorated, doped porous graphenes. Selectivities of D2 over H2 as well as rate constants are calculated based on ab initio interaction potentials for passage through pure and nitrogen functionalized porous graphene. One-sided dressing of the membrane with metal provides the critical asymmetry needed for an energetically favorable pathway.
Keyword Walled Carbon Nanotubes
Centroid Molecular Dynamics
Monte Carlo Simulations
Liquid Para Hydrogen
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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