Electrocatalytically Switchable CO2 Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen

Authors

  • Dr. Yan Jiao,

    1. School of Chemical Engineering, the University of Queensland, QLD 4072, Brisbane (Australia)
    2. Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, QLD 4072, Brisbane (Australia)
    3. Current address: School of Chemical Engineering the University of Adelaide, SA 5005 (Australia)
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  • Yao Zheng,

    1. Australian Institute for Bioengineering and Nanotechnology (AIBN), The University of Queensland, QLD 4072, Brisbane (Australia)
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  • Prof. Sean C. Smith,

    Corresponding author
    1. Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA)
    • Sean C. Smith, Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA)

      Aijun Du, School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001 (Australia)

      Zhonghua Zhu, School of Chemical Engineering, the University of Queensland, QLD 4072, Brisbane (Australia)

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  • Prof. Aijun Du,

    Corresponding author
    1. School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001 (Australia)
    • Sean C. Smith, Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA)

      Aijun Du, School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001 (Australia)

      Zhonghua Zhu, School of Chemical Engineering, the University of Queensland, QLD 4072, Brisbane (Australia)

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  • Prof. Zhonghua Zhu

    Corresponding author
    1. School of Chemical Engineering, the University of Queensland, QLD 4072, Brisbane (Australia)
    • Sean C. Smith, Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory, Oak Ridge, TN 37831 (USA)

      Aijun Du, School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Brisbane, QLD 4001 (Australia)

      Zhonghua Zhu, School of Chemical Engineering, the University of Queensland, QLD 4072, Brisbane (Australia)

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Abstract

The front cover artwork for issue 12/2013 is provided by the group of Prof. Zhonghua Zhu, in collaboration with Prof. Sean C. Smith of Oak Ridge National Laboratory, and Prof. Aijun Du from Queensland University of Technology. The image shows how carbon nanotubes and/or graphene with doped pyridinic nitrogen could be applied for controllable, highly selective, and reversible CO2 capture. The Full Paper itself is available at 10.1002/cssc.201300624

What is the most significant result of this study?

12Pyridinic nitrogen on carbon nanotubes (CNT) is found to increase the CO2 adsorption strength in the presence of injected electrons, leading to a highly selective adsorption of CO2 over N2. This functionality can induce intrinsically reversible CO2 adsorption by switching the charge carrying state of the system on/off.

Scheme 1.

Left to right: Top: Y. Jiao, Y. Zheng, S. C. Smith Bottom: A. Du, Z. Zhu

Scheme 2.

School of Chemical Engineering The University of Queensland, Brisbane St Lucia QLD 4072 (Australia) E-mail: z.zhu@uq.edu.au

What inspired you for the cover image?

The inspiration is the study presented in this paper itself. The image shows the main source of accumulating CO2 in atmosphere, our solution, and the outlook of the solution, arranged along a diagonal from lower left to upper right. The models investigated within this paper are arranged along the diagonal from upper left to lower right.

What future opportunities do you see?

The future opportunity raised by this work is that fully metal-free, carbon based materials could be applied for efficient CO2 separation and clean energy storage/conversion.

Acknowledgements

We acknowledge the generous grants of high-performance computer time from the AIBN cluster computing facility at the University of Queensland, Queensland Cyber Infrastructure Foundation, and from the NCI National Facility in Australia. The authors also greatly appreciate financial support from the Australian Research Council Discovery Project grant schemes. Y.J. also acknowledges a UQ Graduate School International Travel Award (GSITA) to undertake research at Centre for Nanophase Materials Sciences (CNMS), Oak Ridge National Laboratory (ORNL). Part of the work was carried out at the CNMS, which is supported at ORNL by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy.

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