Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane
Computational prediction of experimentally possible g-C3N3 monolayer as hydrogen purification membrane
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DOI：
10.1016/j.ijhydene.2014.01.046
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发表时间：
2014-03
影响因子：
7.2
通讯作者：
Zhinan Ma;Xudong Zhao;Qing Tang;Zhen Zhou
中科院分区：
文献类型：
--
作者：
Zhinan Ma;Xudong Zhao;Qing Tang;Zhen Zhou
Membrane technology has been used for hydrogen purification. In this work, two-dimensional g-C3N3monolayer was proposed as an effective hydrogen separation membrane on basis of density functional theory computations. The structure of g-C3N3monolayer was optimized first, and the computed phonon dispersion confirmed its stability and supported the experimental feasibility. The permeability of H2and impurity gases, including CO, N2and CH4, was investigated. Compared with H2, it is more difficult for the impurity gases to penetrate through g-C3N3monolayer. The high selectivity of H2vs. CO, N2, and CH4ensures a superior capability to conventional carbon and silica membranes. With high H2permeability and selectivity, g-C3N3monolayer is a potential H2purification membrane.
