title: Theoretical Prediction of Hydrogen Separation Performance of Two-Dimensional Carbon Network of Fused Pentagon.
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 sp(2) 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 × 10(7) 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.
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Lei
authors.initials: L
authors.lastname: Zhu
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Xue
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Xiaofang
authors.initials: X
authors.lastname: Li
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Yakang
authors.initials: Y
authors.lastname: Jin
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Haixia
authors.initials: H
authors.lastname: Zheng
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Tiantian
authors.initials: T
authors.lastname: Wu
authors.affiliation: State Key Laboratory of Heavy Oil Processing and ‡College of Science, China University of Petroleum , Qingdao 266580, Shandong P. R. China.
authors.forename: Qikai
authors.initials: Q
authors.lastname: Guo
keywords: DFT; energy barrier; hydrogen separation; molecular dynamics; size restriction; two-dimensional carbon network