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.
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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|Item Type:||Journal Article|
|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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