Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane

doi:10.15541/jim20190655

Abstract

Abstract: The purity of hydrogen, a renewable and efficient clean energy, has to be guaranteed in industry production. Membrane separation technology is an efficient approach. Herein, the hydrogen purification performance in a new type graphene-like carbon nitride (C₉N₄) membrane has been investigated by using density functional theory (DFT) and molecular dynamics (MD) simulation. Results of DFT calculations showed that gases were physically adsorbed on C₉N₄membrane. C₉N₄ membrane exhibited considerably high permeability and excellent selectivity for H₂. The permeance of H₂reached 1.89×10^-5mol∙m^-2∙s^-1∙Pa^-1, and the selectivity of H₂/CH₄ reached 10²⁴ at 300 K. Results of MD simulations also demonstrated that C₉N₄ membrane exhibited good hydrogen separation performance.

Key words: carbon nitride membrane, hydrogen purification, selectivity, permeance

CLC Number:

O611.3

HOU Qi, WANG Maohuai, LIU Sen, DONG Hongbin, GUO Wenyue, LU Xiaoqing. Mechanisms of Hydrogen Purification in a Graphene-like Carbon Nitride Separation Membrane[J]. Journal of Inorganic Materials, 2020, 35(11): 1234-1238.

References

[1] BALAT M.Potential importance of hydrogen as a future solution to environmental and transportation problems.International Journal of Hydrogen Energy, 2008, 33(15): 4013-4029.
[2] MUELLER-LANGER F, TZIMAS E, KALTSCHMITT M,et al. Techno-economic assessment of hydrogen production processes for the hydrogen economy for the short and medium term. International Journal of Hydrogen Energy, 2007, 32(16): 3797-3810.
[3] BODDIEN A, LOGES B, JUNGE H,et al. Hydrogen generation at ambient conditions: application in fuel cells. ChemSusChem: Chemistry & Sustainability Energy & Materials, 2008, 1(8/9): 751-758.
[4] BRUEL M.Application of hydrogen ion beams to silicon on insulator material technology.Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 1996, 108(3): 313-319.
[5] WEI S, ZHOU S, WU Z,et al. Mechanistic insights into porous graphene membranes for helium separation and hydrogen purification. Applied Surface Science, 2018, 441: 631-638.
ZHOU S, WANG Z, WANG M,et al. Nanoporous boron nitride membranes for helium separation. ACS Applied Nano Materials, 2019, 2(7): 4471-4479.
[6] WANG M, WANG Z, ZHOU S,et al. Strain-controlled carbon nitride: a continuously tunable membrane for gas separation. Applied Surface Science, 2020, 506: 144675.
[7] LI F, QU Y, ZHAO M.Efficient helium separation of graphitic carbon nitride membrane.Carbon, 2015, 95: 51-57.
[8] MA Z, ZHAO X, TANG Q,et al. Computational prediction of experimentally possible g-C₃N₃ monolayer as hydrogen purification membrane. International Journal of Hydrogen Energy, 2014, 39(10): 5037-5042.
[9] XU B, XIANG H, WEI Q, et al. Two-dimensional graphene-like C₂N: an experimentally available porous membrane for hydrogen purification. Physical Chemistry Chemical Physics, 2015, 17(23): 15115-15118.
[10] CHEN H, ZHANG S, JIANG W,et al. Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network. Journal of Materials Chemistry A, 2018, 6(24): 11252-11259.
[11] DELLEY B.From molecules to solids with the DMol³ approach.Journal of Chemical Physics, 2000, 113(18): 7756-7764.
[12] PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple.Physical Review Letters, 1996, 77(18): 3865.
[13] GRIMME S, ANTONY J, EHRLICH S,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics, 2010, 132(15): 154104.
[14] HALGREN T A, LIPSCOMB W N.The synchronous-transit method for determining reaction pathways and locating molecular transition states.Chemical Physics Letters, 1977, 49(2): 225-232.
[15] SUN H.COMPASS: anab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. The Journal of Physical Chemistry B, 1998, 102(38): 7338-7364.
[16] ZHU L, XUE Q, LI X,et al. C₂N: an excellent two-dimensional monolayer membrane for He separation. Journal of Materials Chemistry A, 2015, 3(42): 21351-21356.
[17] LI Y, LIAO Y, CHEN Z.Be₂C monolayer with quasi-planar hexacoordinate carbons: a global minimum structure.Angewandte Chemie International Edition, 2014, 53(28): 7248-7252.
[18] BLANKENBURG S, BIERI M, FASEL R, et al. Porous graphene as an atmospheric nanofilter. Small, 2010, 6(20): 2266-2271.
[19] HU W, WU X, LI Z,et al. Porous silicene as a hydrogen purification membrane. Physical Chemistry Chemical Physics, 2013, 15(16): 5753-5757.
[20] JIAO Y, DU A, HANKEL M,et al. Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chemical Communications, 2011, 47(43): 11843-11845.
[21] OYAMA S, LEE D, HACARLIOGLU P,et al. Theory of hydrogen permeability in nonporous silica membranes. Journal of Membrane Science, 2004, 244(1/2): 45-53.
[22] ZHU Z.Permeance should be used to characterize the productivity of a polymeric gas separation membrane.Journal of Membrane Science, 2006, 281(1/2): 754-755.