期刊
SURFACE SCIENCE
卷 607, 期 -, 页码 153-158出版社
ELSEVIER
DOI: 10.1016/j.susc.2012.08.024
关键词
Porous graphene; 1D line defect; All-hydrogen passivated pore; Diffusion barrier; Gas separation; First-principles calculations
资金
- NSF of China [10772062]
- PhD Visiting Scholars program at Harbin Institute of Technology
- Department of Physics at National University of Singapore
A new line defect consisting of a sequence of octagons and all-hydrogen passivated pores in graphene was designed as a gas separation membrane using first-principles calculations. The all-hydrogen passivated pore produces a formidable barrier of 1.5 eV for CH4 but an easily surmountable barrier of 0.12 eV for H-2. Hence it exhibits extremely high separation capability in favor of H-2 among all studied species with the selectivity on the order of 10(22) for H-2/CH4. These results suggest that such a line-defect-containing graphene-based membrane could play a great role on numerous clean energy applications. (c) 2012 Elsevier B.V. All rights reserved.
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