Strained graphitic carbon nitride for hydrogen purification

de Silva, S. W. and Du, A. and Senadeera, W. and Gu, Y. (2017) Strained graphitic carbon nitride for hydrogen purification. Journal of Membrane Science, 528. pp. 201-205. ISSN 0376-7388


Hydrogen purification from a mixture of gas is a critical step in hydrogen production as an energy source and other clean energy applications. Recently gas purification using membranes with sub-nanometer pores, such as porous graphene has offered an attractive option which purifies the targeted gas from other impurity gases based on size exclusion exploiting the differences in the gases' molecular size. Using a combination of density functional theory (DFT) and molecular dynamic (MD) simulations, we demonstrate that graphitic carbon nitride (g-C3N4), a graphene like 2-dimensional nanomaterial can effectively purify H2 from CO2 and CH4. However, under neutral conditions the H2 flux across the membrane is comparatively weak, and our theoretical analysis shows that the flux can be significantly improved by widening the pore area via applying biaxial strains as low as 2.5% and 5% on the membrane. Interestingly, the strain tuning only improves the membranes H2 permeability, while its excellent H2/CO2 and H2/CH4 selectivity is not compromised.

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Item Type: Article (Commonwealth Reporting Category C)
Refereed: Yes
Item Status: Live Archive
Additional Information: Permanent restricted access to Published version due to publisher copyright policy.
Faculty/School / Institute/Centre: Current - Faculty of Health, Engineering and Sciences - School of Mechanical and Electrical Engineering
Date Deposited: 23 Feb 2017 01:23
Last Modified: 15 Feb 2019 00:27
Uncontrolled Keywords: graphite; hydrogen; purification
Fields of Research : 09 Engineering > 0913 Mechanical Engineering > 091305 Energy Generation, Conversion and Storage Engineering
Socio-Economic Objective: B Economic Development > 85 Energy > 8507 Energy Conservation and Efficiency > 850703 Industrial Energy Conservation and Efficiency
Identification Number or DOI: 10.1016/j.memsci.2017.01.034

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