The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes : a density functional theory study with dispersion corrections

Du, Aijun, Sun, C H, Zhu, Z H, Lu, G Q, Rudolph, V, & Smith, Sean C (2009) The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes : a density functional theory study with dispersion corrections. Nanotechnology, 20(37), p. 375701.

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Abstract

An ab initio density functional theory (DFT) study with correction for dispersive interactions was performed to study the adsorption of N2 and CO2 inside an (8, 8) single-walled carbon nanotube. We find that the approach of combining DFT and van der Waals correction is very effective for describing the long-range interaction between N2/CO2 and the carbon nanotube (CNT). Surprisingly, exohedral doping of an Fe atom onto the CNT surface will only affect the adsorption energy of the quadrupolar CO2 molecule inside the CNT (20–30%), and not that of molecular N2. Our results suggest the feasibility of enhancement of CO2/N2 separation in CNT-based membranes by using exohedral doping of metal atoms.

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15 citations in Scopus
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15 citations in Web of Science®

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ID Code: 61143
Item Type: Journal Article
Refereed: Yes
Additional URLs:
DOI: 10.1088/0957-4484/20/37/375701
ISSN: 1361-6528
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Copyright Owner: Copyright 2009 IOP 1 Publishing Ltd
Deposited On: 08 Jul 2013 02:56
Last Modified: 23 Jul 2013 05:24

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