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Adsorption of SO2 molecules on Fe-doped carbon nanotubes: the first principles study

  • Libao AnEmail author
  • Xiaotong Jia
  • Yang Liu


In this paper, the first-principles method has been employed to study the adsorption behavior of SO2 molecules on pristine carbon nanotubes (CNTs) and Fe-doped CNTs with or without the existence of vacancy defects. Through the analysis of geometric structure, adsorption energy, charge transfer, and electron density, our calculation illustrates that the adsorption of SO2 molecules is only a weak physical adsorption on both pristine CNTs and vacancy-defected CNTs. After doping with Fe, however, a much stable chemical adsorption is formed between SO2 and CNTs, where the adsorption distance decreases by a maximum of 44.8%, and the adsorption energy and charge transfer increase by a maximum of 1513.3% and 373.9%, respectively. Calculations of front orbit and density of states reveal that Fe-doping narrows the band gap and increases the electrical conductivity of the CNTs. The density of states of Fe-doped CNTs and SO2 molecules are clearly reinforced at the Fermi level, implicating that there is stronger coupling between Fe atoms and SO2 molecules and this enhances the adsorption of SO2 molecules on these CNTs. The study provides useful guidance on how to improve the interactions between air pollutant SO2 molecules and CNTs and illustrates that Fe-doped CNTs could be potentially applied as a next-generation SO2 gas sensor and collector.


Carbon nanotube Fe doping Adsorption SO2 The first principles 



The author would like to acknowledge the support by the National Natural Science Foundation of China (Grant Nos. 51472074, 51172062), and the Hundred Talents Program of Hebei Province of China (Grant No. E2012100005).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.


  1. Bhattacharjee, D., Mishra, B.K., Deka, R.C.: Effect of double aluminium doping on the structure, stability and electronic properties of small gold clusters. J. Mater. Sci. 50(13), 4586–4599 (2015)CrossRefGoogle Scholar
  2. Constantin, L.A., Perdew, J.P., Tao, J.: Meta-generalized gradient approximation for the exchange-correlation hole with an application to the jellium surface energy. Phys. Rev. B 73(20), 205104 (2006)CrossRefGoogle Scholar
  3. Esrafili, M.D., Saeidi, N.: A catalyst-free achieving of N-doped carbon nanotubes: the healing of single-vacancy defects by NO molecule. Chem. Phys. Lett. 691, 172–177 (2018)CrossRefGoogle Scholar
  4. Furness, J.W., Verbeke, J., Tellgren, E.I., Stopkowicz, S., Ekström, U., Helgaker, T., Teale, A.M.: Current density functional theory using meta-generalized gradient exchange-correlation functionals. J. Chem. Theory Comput. 11(9), 4169–4181 (2015)CrossRefGoogle Scholar
  5. Ganji, M.D., Ahangari, M.G., Khosravi, A.: Doping of carbon nanotubes with aluminum atom to improve Pt adsorption. Appl. Surf. Sci. 290, 86–91 (2014)CrossRefGoogle Scholar
  6. Gao, G., Zhang, Q., Cheng, X.B., Sun, R., Shapter, J.G., Yin, T., Cui, D.: Synthesis of three-dimensional rare-earth ions doped CNTs-GO-Fe3O4 hybrid structures using one-pot hydrothermal method. J. Alloy. Compd. 649, 82–88 (2015)CrossRefGoogle Scholar
  7. Gayathri, V., Geetha, R.: Hydrogen adsorption in defected carbon nanotubes. Adsorption 13(1), 53–59 (2007)CrossRefGoogle Scholar
  8. Jin, R., Liu, Y., Wang, Y., Cen, W., Wu, Z., Wang, H., Weng, X.: The role of cerium in the improved SO2 tolerance for NO reduction with NH3 over Mn-Ce/TiO2 catalyst at low temperature. Appl. Catal. B-Environ. 148–149, 582–588 (2014)CrossRefGoogle Scholar
  9. Ju, W., Li, T., Zhou, Q., Li, H., Li, X., Ma, D.: Adsorption of 3d transition-metal atom on InSe monolayer: a first-principles study. Comput. Mater. Sci. 150, 33–41 (2018)CrossRefGoogle Scholar
  10. Kong, J., Franklin, N.R., Zhou, C., Chapline, M.G., Peng, S., Cho, K., Dai, H.: Nanotube molecular wires as chemical sensors. Science 287(5453), 622–625 (2000)CrossRefGoogle Scholar
  11. Li, K., Wang, W., Cao, D.: Novel chemical sensor for CO and NO: silicon nanotube. J. Phys. Chem. C 115(24), 12015–12022 (2011)CrossRefGoogle Scholar
  12. 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. 364, 560–566 (2016)CrossRefGoogle Scholar
  13. Lim, S.C., Jang, J.H., Bae, D.J., Han, G.H., Lee, S., Yeo, I., Lee, Y.H.: Contact resistance between metal and carbon nanotube interconnects: effect of work function and wettability. Appl. Phys. Lett. 95(26), 264103 (2010)CrossRefGoogle Scholar
  14. Long, R.Q., Yang, R.T.: Carbon nanotubes as a superior sorbent for nitrogen oxides. Ind. Eng. Chem. Res. 40(20), 4288–4291 (2001)CrossRefGoogle Scholar
  15. Lu, X., Chen, Z., Schleyer, P.v.R.: Are stone-wales defect sites always more reactive than perfect sites in the sidewalls of single-wall carbon nanotubes? J. Am. Chem. Soc. 127(1), 20–21 (2005)CrossRefGoogle Scholar
  16. Lu, X., Sun, C., Li, F., Cheng, H.M.: Selected absorption behavior of sulfur on single-walled carbon nanotubes by DFT. Chem. Phys. Lett. 454(4–6), 305–309 (2008)CrossRefGoogle Scholar
  17. Mananghaya, M.R., Santos, G.N., Yu, D.: Nitrogen substitution and vacancy mediated scandium metal adsorption on carbon nanotubes. Adsorption 23(6), 789–797 (2017)CrossRefGoogle Scholar
  18. Meshginqalam, B., Alaei, S.: Transition metals adsorption and conductivity modification in carbon nanotubes: analytical modeling and DFT study. Adsorption 24(6), 575–583 (2018)CrossRefGoogle Scholar
  19. Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C.: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46(11), 6671–6687 (1992)CrossRefGoogle Scholar
  20. Rahmanifar, E., Yoosefian, M., Karimi-Maleh, H.: Electronic properties and reactivity trend for defect functionalization of single-walled carbon nanotube with B, Al, Ga atom. Synth. Met. 221, 242–246 (2016)CrossRefGoogle Scholar
  21. Schauer, V., Linder, C.: All-electron Kohn–Sham density functional theory on hierarchic finite element spaces. J. Comput. Phys. 250, 644–664 (2013)CrossRefGoogle Scholar
  22. Sun, Y., Wang, H.H., Xia, M.: Single-walled carbon nanotubes modified with Pd nanoparticles: Unique building blocks for high-performance, flexible hydrogen sensors. J. Phys. Chem. C 112(4), 1250–1259 (2008)CrossRefGoogle Scholar
  23. Tang, Y., Liu, Z., Shen, Z., Chen, W., Ma, D., Dai, X.: Adsorption sensitivity of metal atom decorated bilayer graphene toward toxic gas molecules (CO, NO, SO2, and HCN). Sensor. Actuat. B Chem. 238, 182–195 (2017)CrossRefGoogle Scholar
  24. Tit, N., Al Ezzi, M.M., Abdullah, H.M., Yusupov, M., Kouser, S., Bahlouli, H., Yamani, Z.H.: Detection of CO2 using CNT-based sensors: role of Fe catalyst on sensitivity and selectivity. Mater. Chem. Phys. 186, 353–364 (2017)CrossRefGoogle Scholar
  25. Wang, R., Zhang, D., Sun, W., Han, Z., Liu, C.: A novel aluminum-doped carbon nanotubes sensor for carbon monoxide. J. Mol. Struct. Theochem. 806(1–3), 93–97 (2007)CrossRefGoogle Scholar
  26. Wang, F., Lv, S., Fu, C., Zhang, C.: The first-principles calculations on trigonal and hexagonal structures of BiFeO3. Ferroelectrics 520(1), 177–183 (2017)CrossRefGoogle Scholar
  27. Xia, L., Robock, A., Tilmes, S., Neely, I.I.I.R.R.: Stratospheric sulfate geoengineering could enhance the terrestrial photosynthesis rate. Atmos. Chem. Phys. 16(3), 1479–1489 (2016)CrossRefGoogle Scholar
  28. Yaffe, O., Qi, Y., Scheres, L., Puniredd, S.R., Segev, L., Ely, T., Haick, H., Zuihof, H., et al.: Charge transport across metal/molecular (alkyl) monolayer-Si junctions is dominated by the LUMO level. Phys. Rev. B 85(4), 045433 (2012)CrossRefGoogle Scholar
  29. Yan, K.Y., Xue, Q.Z., Zheng, Q.B., Xia, D., Chen, H., Xie, J.: Radial collapse of single-walled carbon nanotubes induced by the Cu2O surface. J. Phys. Chem. C 113(8), 3120–3126 (2009)CrossRefGoogle Scholar
  30. Yoosefian, M.: A high efficient nanostructured filter based on functionalized carbon nanotube to reduce the tobacco-specific nitrosamines, NNK. Appl. Surf. Sci. 434, 134–141 (2018)CrossRefGoogle Scholar
  31. Yoosefian, M., Etminan, N.: Pd-doped single-walled carbon nanotube as a nanobiosensor for histidine amino acid, a DFT study. RSC Adv. 5(39), 31172–31178 (2015)CrossRefGoogle Scholar
  32. Yoosefian, M., Mola, A.: Solvent effects on binding energy, stability order and hydrogen bonding of guanine–cytosine base pair. J. Mol. Liq. 209, 526–530 (2015)CrossRefGoogle Scholar
  33. Yoosefian, M., Zahedi, M., Mola, A., Naserian, S.: A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube. Appl. Surf. Sci. 349, 864–869 (2015)CrossRefGoogle Scholar
  34. Yoosefian, M., Etminan, N., Moghani, M.Z., Mirzaei, S., Abbasi, S.: The role of boron nitride nanotube as a new chemical sensor and potential reservoir for hydrogen halides environmental pollutants. Superlattice. Microst. 98, 325–331 (2016)CrossRefGoogle Scholar
  35. Yoosefian, M., Pakpour, A., Etminan, N.: Nanofilter platform based on functionalized carbon nanotubes for adsorption and elimination of Acrolein, a toxicant in cigarette smoke. Appl. Surf. Sci. 444, 598–603 (2018)CrossRefGoogle Scholar
  36. Zanolli, Z., Charlier, J.C.: Spin transport in carbon nanotubes with magnetic vacancy-defects. Phys. Rev. B 81(16), 165406 (2010)CrossRefGoogle Scholar
  37. Zhou, Q., Wang, C., Fu, Z., Zhang, H., Tang, Y.: Adsorption of formaldehyde molecule on Al-doped vacancy-defected single-walled carbon nanotubes: a theoretical study. Comput. Mater. Sci. 82, 337–344 (2014)CrossRefGoogle Scholar
  38. Zhu, B., Zhang, J., Jiang, C., Cheng, B., Yu, J.: First principle investigation of halogen-doped monolayer g-C3N4 photocatalyst. Appl. Catal. B-Environ. 207, 27–34 (2017)CrossRefGoogle Scholar

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© Springer Science+Business Media, LLC, part of Springer Nature 2019

Authors and Affiliations

  1. 1.College of Mechanical EngineeringNorth China University of Science and TechnologyTangshanChina

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