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

Lei Zhu, Qingzhong Xue, Xiaofang Li, Yakang Jin, Haixia Zheng, Tiantian Wu, Qikai Guo

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

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.
Original languageEnglish
JournalA C S Applied Materials and Interfaces
Volume7
Issue number51
Pages (from-to)28502–28507
ISSN1944-8244
DOIs
Publication statusPublished - 2015
Externally publishedYes

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