Citation: Kai QIU, Lei LI, Hong-Wei FAN, He-Zhuan WEI, Sheng-Li AN, Gui-Xiao JIA. A First-principles Study on Gas Sensitivity of Pd or Pt Loaded (5, 5) Carbon Nanotube with a Di-vacancy Defect to CO and NO[J]. Chinese Journal of Structural Chemistry, ;2020, 39(10): 1747-1752. doi: 10.14102/j.cnki.0254–5861.2011–2669 shu

A First-principles Study on Gas Sensitivity of Pd or Pt Loaded (5, 5) Carbon Nanotube with a Di-vacancy Defect to CO and NO

Kai QIU ^a ,
Lei LI ^a ,
Hong-Wei FAN ^a ,
He-Zhuan WEI ^a ,
Sheng-Li AN ^{a, b} ,
Gui-Xiao JIA ^{a, b,,}

a.
School of Materials and Metallurgy, Inner Mongolia University of Science and Technology, Baotou 014010, China
b.
Key Laboratory of New Functional Ceramics and Devices of Inner Mongolia Autonomous Region, Baotou 014010, China

Corresponding author: Gui-Xiao JIA, guixiao.jia@163.com
Received Date: 19 November 2019
Accepted Date: 21 April 2020

Fund Project: the National Natural Science Foundation 51474133Inner Mongolia Natural Science Foundation 2016MS0513

Figures(3)

Binding energies and geometrical and electronic structures for adsorptions of CO and NO on metal M (Pd or Pt) loaded or M and di-vacancy co-decorated (5, 5) single-walled carbon nanotubes (M-CNTs or M-V₂-CNTs) are studied using a GGA-PBE method in the work. The calculated results show that the di-vacancy defect in a perfect (5, 5) tube opens the band gap, makes the (5, 5) tube transform from a conductor into a semiconductor, and strengthens the adsorption of metal M on the (5, 5) tube. For the adsorptions of CO and NO on M-CNT and M-V₂-CNT, the CO and NO molecules can be both chemically adsorbed on loaded Pd or Pt atoms due to their active adsorption sites. NO is easily adsorbed on M-V₂-CNT because of its electron configuration with a high 2π energy level and its adsorption significantly changes the band gap of M-V₂-CNT and makes M-V₂-CNT transform from a semiconductor to a conductor. However, the adsorption of CO can not cause the conductivity of M-V₂-CNT change. M-V₂-CNT has a good sensitivity to the NO gas, suitable as a sensor for detecting the NO gas molecule. In addition, the existence of di-vacancy defect decreases the interaction between CO or NO and Pt-CNT, which will contribute to the desorption of CO and NO gases. The work is expected to provide a theoretical basis for designing NO sensing devices.
- gas sensitivity,
- carbon nanotubes,
- first principle,
- di-vacancy,
- electronic structures
1. [1]
  Dresselhaus, M. S.; Dresselhaus, G.; Avouris, P. Carbon Nanotubes, Synthesis, Structure, Properties and Applications. Springer. Heidelberg 2001, p11−28.
2. [2]
  Xiang, C. L.; Zou, Y. G.; Qiu, S. J.; Chu, H. L.; Sun, L. X.; Xu, F. Nanocarbon-based materials for hydrogen sensor. Prog. Chem. 2013, 25, 270−275.
3. [3]
  Hamada, N.; Sawada, S.; Oshiyama, A. New one-dimensional conductors: graphitic microtubules. Phys. Rev. Lett. 1992, 68, 1579−1581. doi: 10.1103/PhysRevLett.68.1579
4. [4]
  Jia, G. X.; Qiao, X. Y.; Zhang, Y. F.; Li, J. Q. Prediction of the frontier electronic states in a finite single-wall carbon nanotubes. Chin. J. Struct. Chem. 2012, 31, 223−234.
5. [5]
  Bastos, M.; Camps, I. Interactions of lead with carboxyl and hydroxyl-decorated (10, 0) single-walled carbon nanotubes: first-principle calculations. Appl. Surf. Sci. 2013, 285, 198−204. doi: 10.1016/j.apsusc.2013.08.036
6. [6]
  Zhao, J.; Buldum, A.; Han, J. Gas molecule adsorption in carbon nanotubes and nanotube bundles. Nanotechnology 2002, 13, 195−200. doi: 10.1088/0957-4484/13/2/312
7. [7]
  Peng, S.; Cho, K. Ab initio study of doped carbon nanotube sensors. Nano Lett. 2003, 3, 513−517. doi: 10.1021/nl034064u
8. [8]
  Yoosefian, M.; Raissi, H.; Mola, A. The hybrid of Pd and SWCNT (Pd loaded on SWCNT) as an efficient sensor for the formaldehyde molecule detection: a DFT study. Sensor. Actuat. B-Chem. 2015, 212, 55−62. doi: 10.1016/j.snb.2015.02.004
9. [9]
  Star, A.; Joshi, V.; Skarupo, S. Gas sensor array based on metal-decorated carbon nanotubes. J. Phys. Chem. B 2006, 110, 21014−21020. doi: 10.1021/jp064371z
10. [10]
  Zhou, X.; Tian, W. Q.; Wang, X. L. Adsorption sensitivity of Pd-doped SWCNTs to small gas molecules. Sensor Actuat. B-Chem. 2010, 151, 56−64. doi: 10.1016/j.snb.2010.09.054
11. [11]
  Li, K. J.; Wang, W. C.; Cao, D. P. Metal (Pd, Pt)-decorated carbon nanotubes for CO and NO sensing. Sensor Actuat. B-Chem. 2011, 159, 171−177. doi: 10.1016/j.snb.2011.06.068
12. [12]
  Yoosefian, M.; Zahedi, M.; Mola, A. A DFT comparative study of single and double SO₂ adsorption on Pt-doped and Au-doped single-walled carbon nanotube. Appl. Surf. Sci. 2015, 349, 864−869. doi: 10.1016/j.apsusc.2015.05.088
13. [13]
  Pannopard, P.; Khongpracha, P.; Probst, M. Gas sensing properties of platinum derivatives of single-walled carbon nanotubes: a DFT analysis. J. Mol. Graph. Model. 2009, 28, 62−69. doi: 10.1016/j.jmgm.2009.04.005
14. [14]
  Zhao, J. X.; Ding, Y. H. Theoretical study of the interactions of carbon monoxide with Rh-decorated (8, 0) single-walled carbon nanotubes. Mater. Chem. Phys. 2008, 110, 411−416. doi: 10.1016/j.matchemphys.2008.02.036
15. [15]
  Mota, R.; Fagan, S. B.; Fazzio, A. First principles study of titanium-coated carbon nanotubes as sensors for carbon monoxide molecules. Surf. Sci. 2007, 601, 4102−4104. doi: 10.1016/j.susc.2007.04.165
16. [16]
  Kauffman, D. R.; Sorescu, D. C.; Schofield, D. P. Understanding the sensor response of metal-decorated carbon nanotubes. Nano Lett. 2010, 10, 958−963. doi: 10.1021/nl903888c
17. [17]
  Wang, R.; Zhang, D.; Sun, W. A novel aluminum-doped carbon nanotubes sensor for carbon monoxide. J. Mol. Struct. Theochem. 2007, 806, 93−97. doi: 10.1016/j.theochem.2006.11.012
18. [18]
  Zanolli, Z.; Charlier, J. C. Defective carbon nanotubes for single-molecule sensing. Phys. Rev. B 2009, 80, 155447−6. doi: 10.1103/PhysRevB.80.155447
19. [19]
  Zhou, Q. X.; Wang, C. Y.; Fu, Z. B.; Zhang, H.; Tang, Y. J. Adsorption of formaldehyde molecule on Al-doped vacancy-defected single-walled carbon nanotubes: a theoretical study. Com. Mater. Sci. 2014, 82, 337−344. doi: 10.1016/j.commatsci.2013.09.046
20. [20]
  Li, W.; Lu, X. M.; Li, G. Q.; Ma, J. J.; Zeng, P. Y.; Chen, J. F.; Pan, Z. L.; He, Q. Y. First-principle study of SO₂ molecule adsorption on Ni-doped vacancy-defected single-walled (8, 0) carbon nanotubes. Appl. Surf. Sci. 2016, 364, 560−566. doi: 10.1016/j.apsusc.2015.12.177
21. [21]
  Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys. Rev. 1964, 136, B864−B871. doi: 10.1103/PhysRev.136.B864
22. [22]
  Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140, A1133−A1138. doi: 10.1103/PhysRev.140.A1133
23. [23]
  Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 1996, 54, 11169−11186. doi: 10.1103/PhysRevB.54.11169
24. [24]
  Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47, 558−561. doi: 10.1103/PhysRevB.47.558
25. [25]
  Jia, G. X.; Li, L.; Wang, X. X.; Sun, S. S.; Bao, J. X.; An, S. L. Curvature and size effects on reactivities of monoto octa-vacancies in a(5, 5) single-walled carbon nanotube. Chin. J. Struc. Chem. 2017, 36, 621−630.
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