期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 34, 页码 19826-19831出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.5b04918
关键词
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资金
- NSF of China [21373113, 21403111]
- Fundamental Research Funds for the Central Universities [30920140111008, 30920140132037]
- Jiangsu Province Science Foundation for Youths [BK2012394, BK20140526]
- China Postdoctoral Science Foundation [2014M561576]
- Research Foundation for Advanced Talents of Jiangsu University [13JDG100]
Using first-principles calculations and molecular dynamics simulations, we theoretically explored the potential applications of hexagonal boron nitride (h-BN) for H-2/CH4 separation. The h-BN with appropriate pores possesses excellent H-2/CH4 selectivity (>10(5) at room temperature). Furthermore, the adsorption energies (0.1 eV more or less) of both H-2 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 H-2 diffusion, and the simulated flux of H-2 across the single layer is as large as 4.0 x 10(7) GPU at 300 K. Additionally, the estimated permeability of H-2 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.
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