Hexagonal Boron Nitride with Designed Nanopores as a High-Efficiency Membrane for Separating Gaseous Hydrogen from Methane

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• 作者：Yadong Zhang ; Qi Shi ; Yuzhen Liu ; Yunhui Wang ; Zhaoshun Meng ; Chuanyun Xiao ; Kaiming Deng ; Dewei Rao ; Ruifeng Lu
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：August 27, 2015
• 年：2015
• 卷：119
• 期：34
• 页码：19826-19831
• 全文大小：391K
• ISSN：1932-7455

文摘

Using first-principles calculations and molecular dynamics simulations, we theoretically explored the potential applications of hexagonal boron nitride (h-BN) for H₂/CH₄ separation. The h-BN with appropriate pores possesses excellent H₂/CH₄ selectivity (>10⁵ at room temperature). Furthermore, the adsorption energies (0.1 eV more or less) of both H₂ and CH₄ on the designed monolayer membranes are sufficiently low to prevent the blocking of the nanopores in a realistic separating process. Particularly, we demonstrate a highly promising membrane (h-BN with a triangular pore and a N9H9 rim) with a calculated diffusion barrier of 0.01 eV for H₂ diffusion, and the simulated flux of H₂ across the single layer is as large as 4.0 脳 10⁷ GPU at 300 K. Additionally, the estimated permeability of H₂ significantly exceeds the industrially accepted standard for gas separation over a broad temperature range. Therefore, our results suggest that porous boron nitride nanosheets will be applicable as new membranes for gas separation.