Skip to main content
SpringerLink
Log in

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

  • Published:
Adsorption Aims and scope Submit manuscript

Abstract

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.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  PubMed  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • Gayathri, V., Geetha, R.: Hydrogen adsorption in defected carbon nanotubes. Adsorption 13(1), 53–59 (2007)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  PubMed  Google Scholar 

  • Li, K., Wang, W., Cao, D.: Novel chemical sensor for CO and NO: silicon nanotube. J. Phys. Chem. C 115(24), 12015–12022 (2011)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • Long, R.Q., Yang, R.T.: Carbon nanotubes as a superior sorbent for nitrogen oxides. Ind. Eng. Chem. Res. 40(20), 4288–4291 (2001)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  PubMed  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • Meshginqalam, B., Alaei, S.: Transition metals adsorption and conductivity modification in carbon nanotubes: analytical modeling and DFT study. Adsorption 24(6), 575–583 (2018)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • Schauer, V., Linder, C.: All-electron Kohn–Sham density functional theory on hierarchic finite element spaces. J. Comput. Phys. 250, 644–664 (2013)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • Zanolli, Z., Charlier, J.C.: Spin transport in carbon nanotubes with magnetic vacancy-defects. Phys. Rev. B 81(16), 165406 (2010)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

  • 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)

    Article  CAS  Google Scholar 

Download references

Acknowledgements

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).

Author information

Authors and Affiliations

  1. College of Mechanical Engineering, North China University of Science and Technology, 21 Bohai Road, Caofeidian District, Tangshan, 063210, Hebei, China

    Libao An, Xiaotong Jia & Yang Liu

Authors
  1. Libao An
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Xiaotong Jia
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yang Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Libao An.

Ethics declarations

Conflict of interest

The authors declare that they have no conflict of interest.

Additional information

Publisher’s Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

An, L., Jia, X. & Liu, Y. Adsorption of SO2 molecules on Fe-doped carbon nanotubes: the first principles study. Adsorption 25, 217–224 (2019). https://doi.org/10.1007/s10450-019-00026-4

Download citation

  • Received:

  • Revised:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10450-019-00026-4

Keywords

Search

Navigation