Electrocatalytically switchable CO2 capture : first principle computational exploration of carbon nanotubes with pyridinic nitrogen

Jiao, Yan, Zheng, Yao, Smith, Sean C., Du, Aijun, & Zhu, Zhonghua (2014) Electrocatalytically switchable CO2 capture : first principle computational exploration of carbon nanotubes with pyridinic nitrogen. ChemSusChem, 7(2), pp. 435-441.

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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.

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15 citations in Scopus
15 citations in Web of Science®
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ID Code: 67332
Item Type: Journal Article
Refereed: Yes
Keywords: co2 capture, density functional theory, nanocarbon functionalization, nanostructures, nanotubes
DOI: 10.1002/cssc.201300624
ISSN: 1864-5631
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 13 Feb 2014 00:19
Last Modified: 11 Mar 2014 01:05

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