Please use this identifier to cite or link to this item:
Title: Graphene with line defect as a membrane for gas separation: Design via a first-principles modeling
Authors: Qin, X.
Meng, Q.
Feng, Y. 
Gao, Y.
Keywords: 1D line defect
All-hydrogen passivated pore
Diffusion barrier
First-principles calculations
Gas separation
Porous graphene
Issue Date: Jan-2013
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.
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
ISSN: 00396028
DOI: 10.1016/j.susc.2012.08.024
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Mar 20, 2019


checked on Mar 20, 2019

Page view(s)

checked on Mar 15, 2019

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.