Abstract
A novel boron nitrogen monolayer named as inorganic graphenylene (IGP) was proposed for H2 purification, and its stability was confirmed by the calculated cohesive energy and phonon dispersion spectrum. Using the density function theory (DFT) calculations and molecular dynamic (MD) simulations, we found that the IGP membrane can fulfill the requirements of both the high H2 permeance (~10−3 mol/m2 s Pa) and high H2 selectivities (>107) over H2O, CO2, N2, CO, and CH4 at 300 K. Excitingly, the MD results matched well with the DFT calculations including the selectivity, permeance as well as the adsorption properties of different gases.
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Acknowledgements
This work was supported by the Shandong Provincial Natural Science Foundation (ZR2015BQ009).
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Appendix: Supplementary material
Appendix: Supplementary material
Phonon dispersion spectrum of the IGP monolayer, mode of the MD simulation box, structural parameters of the IGP monolayer, adsorption states and transition states for the gases passing through the IGP membrane, final configurations of the gases penetrating through the IGP membrane after 2000 ps, H2 selectivities versus H2 permeance of IGP and other membranes as well as Robeson upper bound. Supplementary material related to this article can be found at.
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Xu, J., Zhou, S., Sang, P. et al. Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study. J Mater Sci 52, 10285–10293 (2017). https://doi.org/10.1007/s10853-017-1246-8
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DOI: https://doi.org/10.1007/s10853-017-1246-8