Please use this identifier to cite or link to this item: https://hdl.handle.net/2440/97358
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Type: Journal article
Title: Electrocatalytically switchable CO₂ capture: first principle computational exploration of carbon nanotubes with pyridinic nitrogen
Other Titles: Electrocatalytically switchable CO(2) capture: first principle computational exploration of carbon nanotubes with pyridinic nitrogen
Author: Jiao, Y.
Zheng, Y.
Smith, S.
Du, A.
Zhu, Z.
Citation: ChemSusChem: chemistry and sustainability, energy and materials, 2014; 7(2):435-441
Publisher: Wiley
Issue Date: 2014
ISSN: 1864-5631
1864-564X
Statement of
Responsibility: 
Yan Jiao, Yao Zheng, Sean C. Smith, Aijun Du, Zhonghua Zhu
Abstract: Carbon nanotubes with specific nitrogen doping are proposed for controllable, highly selective, and reversible CO2 capture. Using density functional theory incorporating long-range dispersion corrections, we investigated the adsorption behavior of CO2 on (7,7) single-walled carbon nanotubes (CNTs) with several nitrogen doping configurations and varying charge states. Pyridinic-nitrogen incorporation in CNTs is found to induce an increasing CO2 adsorption strength with electron injecting, leading to a highly selective CO2 adsorption in comparison with N2 . This functionality could induce intrinsically reversible CO2 adsorption as capture/release can be controlled by switching the charge carrying state of the system on/off. This phenomenon is verified for a number of different models and theoretical methods, with clear ramifications for the possibility of implementation with a broader class of graphene-based materials. A scheme for the implementation of this remarkable reversible electrocatalytic CO2 -capture phenomenon is considered.
Keywords: co₂ capture; density functional theory; nanocarbon functionalization; nanostructures; nanotubes
Rights: © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
DOI: 10.1002/cssc.201300624
Grant ID: http://purl.org/au-research/grants/arc/LE0882357
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Chemical Engineering publications

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