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|Title:||Graphene with line defect as a membrane for gas separation: Design via a first-principles modeling|
|Keywords:||1D line defect|
All-hydrogen passivated pore
|Citation:||Qin, X., Meng, Q., Feng, Y., Gao, Y. (2013-01). Graphene with line defect as a membrane for gas separation: Design via a first-principles modeling. Surface Science 607 : 153-158. ScholarBank@NUS Repository. https://doi.org/10.1016/j.susc.2012.08.024|
|Abstract:||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 CH 4 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/CH 4. These results suggest that such a line-defect-containing graphene-based membrane could play a great role on numerous clean energy applications. © 2012 Elsevier B.V. All rights reserved.|
|Source Title:||Surface Science|
|Appears in Collections:||Staff Publications|
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