Heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane
Heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane
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庚嗪基石墨氮化碳作为有效的氢气纯化膜
DOI：
10.1039/c6ra06425f
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发表时间：
2016-01-01
期刊：
影响因子：
3.9
通讯作者：
Li, Youyong
中科院分区：
文献类型：
--
作者：
Ji, Yujin;Dong, Huilong;Li, Youyong
从其他气体(CH4、CO、CO2、N2和H2O)中提纯H2是其安全使用的关键步骤。通过第一性原理计算和分子动力学模拟，我们发现多孔石墨化碳氮化碳(g-C3N4)单分子膜是一种高效、高选择性的氢净化膜。在密度泛函计算中，过渡态理论被用来寻找H2通过有序本征孔的最低扩散势垒(0.55 eV)。同时，g-C3N4纳米片对H2和其他气体具有良好的选择性，表明g-C3N4纳米片对H2的扩散具有专一性。分子动力学模拟显示了整个动态提纯过程，证实了我们之前的密度泛函理论结果。我们的结果表明，g-C3N4纳米片在分离有害气体中的氢方面具有很大的潜力。
The purification of H2 from other gases (CH4, CO, CO2, N2, and H2O) is a vital step for its safe usage. By using first-principles calculations and molecular dynamics simulations, we find that the porous graphitic carbon nitride (g-C3N4) monolayer works as an efficient and highly selective hydrogen purification membrane. In the DFT calculations, the transition state theory is used to search the lowest diffusion barrier (0.55 eV) for H2 to go through the well-ordered intrinsic holes. Meanwhile, the excellent selectivity between H2 and other gases shows that the g-C3N4 nanosheet is specific for diffusion of H2. The MD simulations exhibit the whole dynamic purification process and confirm our previous DFT results. Our results indicate that the g-C3N4 nanosheet has great potential in separating H2 from undesirable gases.