Structural Chemistry

, Volume 30, Issue 1, pp 399–408 | Cite as

Attachment of CO to a (6, 6) CNT with a Sc adsorbate atom

  • Qing-Yun Wang
  • Yong-Chun TongEmail author
  • Pen-Ji Yan
  • Xin-Jian Xu
  • Zhen Li
Original Research


We have comparatively investigated the adsorption behaviors of Sc atom on the external and internal surfaces of the pristine, Stone-Wales (SW), and single-vacancy (SV) defect nanotubes based on the density functional theory. Our results reveal that the stability of Sc atom onto the external and internal surfaces of the carbon nanotubes is in following orders by defect: SV>SW1>SW2>pristine (external surfaces), SV>SW2>SW1>pristine (internal surfaces). To explore the reactivity of Sc@CNT/SW/SV complexes which can serve as a gas sensor or a catalyst in direct methanol fuel cell (DMFC), the interaction between a CO molecule and Sc@CNT/SW/SV is also examined. The SV defect in carbon nanotubes can make the confined Sc atom with good CO adsorption property, while the confined Sc in the SW defect carbon nanotube has good anti-CO poisoning. By our studies, it plays an important guidance role in improving the activity of metal catalyst and the sensitivity and stability of metal particles to functional molecules, and provides the theoretical basis for designing new carbon nanotube-based metal catalyst.


Defect carbon nanotubes CO Density function theory Sc 


Funding information

This work was funded by the National Natural Science Foundation of Gansu (No. 1606RJYG220).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  • Qing-Yun Wang
    • 1
  • Yong-Chun Tong
    • 1
    Email author
  • Pen-Ji Yan
    • 1
  • Xin-Jian Xu
    • 1
  • Zhen Li
    • 1
  1. 1.College of Chemistry and Chemical Engineering, Key Laboratory of Hexi Corridor Resources Utilization of GansuHexi UniversityZhangyeChina

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