Grand-canonical Monte Carlo simulations and adsorption experiments are combined to find the optimized carbon nanotube (CNT) arrays for gas adsorption at low pressures and 303 K. Bundles of 3D aligned double-walled carbon nanotube (DWCNT) with inner diameter of 8 nm and different intertube distances were made experimentally. The experimental results show that decreasing intertube distance leads to a significant enhancement in carbon-dioxide (CO2) adsorption capacity at 1 bar. The molecular simulation study on CO2 adsorption onto bundles of 3D aligned DWCNT with inner diameters of 1, 3, and 8 nm and intertube distance of 0-15 nm shows that the intertube distance plays a more important role than the CNT diameter. The simulation results show that decreasing the intertube distance up to 1 nm increases the excess adsorption generally in all the studied systems at pressures 0 < p < 14 bars (the increase can be up to ∼40% depending on the system and pressure). This is in agreement with the experimental result. Further reduction in intertube distance leads to a decrease in the excess adsorption in the pressure range 9 < p < 14 bars. However, at lower pressure, 0 < p < 9 bars, intertube distance of 0.5 nm is found to have the highest excess adsorption. This result is indifferent to tube diameter. Furthermore, molecular simulations are conducted to obtain the optimal parameters, for the DWCNT bundle, for SO2 adsorption, which are similar to those observed for CO2 in the pressure range 0 < p < 3 bars.
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28 September 2015
Research Article|
September 22 2015
Double-walled carbon nanotube array for CO2 and SO2 adsorption
Mahshid Rahimi;
Mahshid Rahimi
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
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Deepu J. Babu
;
Deepu J. Babu
b)
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
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Jayant K. Singh;
Jayant K. Singh
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
2Department of Chemical Engineering,
Indian Institute of Technology Kanpur
, Kanpur 208016, India
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Yong-Biao Yang;
Yong-Biao Yang
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
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Jörg J. Schneider;
Jörg J. Schneider
a)
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
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Florian Müller-Plathe
Florian Müller-Plathe
1Eduard-Zintl-Institut für Anorganische und Physikalische Chemie,
Technische Universität Darmstadt
, Alarich-Weiss-Str. 4, D-64287 Darmstadt, Germany
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a)
Author to whom correspondence should be addressed. Electronic addresses: mahshid.rahimi@theo.chemie.tu-darmstadt.de and joerg.schneider@ac.chemie.tu-darmstadt.de
b)
M. Rahimi and D. J. Babu contributed equally to this work.
J. Chem. Phys. 143, 124701 (2015)
Article history
Received:
March 26 2015
Accepted:
July 20 2015
Connected Content
A correction has been published:
Erratum: “Double-walled carbon nanotube array for CO2 and SO2 adsorption” [J. Chem. Phys. 143, 124701 (2015)]
Citation
Mahshid Rahimi, Deepu J. Babu, Jayant K. Singh, Yong-Biao Yang, Jörg J. Schneider, Florian Müller-Plathe; Double-walled carbon nanotube array for CO2 and SO2 adsorption. J. Chem. Phys. 28 September 2015; 143 (12): 124701. https://doi.org/10.1063/1.4929609
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