Theoretical Prediction of Hydrogen Separation Performance of Two-Dimensional Carbon Network of Fused Pentagon

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• 作者：Lei Zhu ; Qingzhong Xue ; Xiaofang Li ; Yakang Jin ; Haixia Zheng ; Tiantian Wu ; Qikai Guo
• 刊名：ACS Applied Materials & Interfaces
• 出版年：2015
• 出版时间：December 30, 2015
• 年：2015
• 卷：7
• 期：51
• 页码：28502-28507
• 全文大小：408K
• ISSN：1944-8252

文摘

Using the van-der-Waals-corrected density functional theory (DFT) and molecular dynamic (MD) simulations, we theoretically predict the H₂ separation performance of a new two-dimensional sp² carbon allotropes-fused pentagon network. The DFT calculations demonstrate that the fused pentagon network with proper pore sizes presents a surmountable energy barrier (0.18 eV) for H₂ molecule passing through. Furthermore, the fused pentagon network shows an exceptionally high selectivity for H₂/gas (CO, CH₄, CO₂, N₂, et al.) at 300 and 450 K. Besides, using MD simulations we demonstrate that the fused pentagon network exhibits a H₂ permeance of 4 × 10⁷ GPU at 450 K, which is much higher than the value (20 GPU) in the current industrial applications. With high selectivity and excellent permeability, the fused pentagon network should be an excellent candidate for H₂ separation.