Theoretical calculation of simple and doped CNTs with the potential adsorption of various ions for water desalination technologies

  • Hossein TavakolEmail author
  • Dana Shahabi
  • Fariba Keshavarzipour
  • Fatemeh Hashemi
Original Research


In this work, the interactions between simple carbon nanotubes (CNTs) and doped carbon nanotubes (DCNTs; with sulfur, boron, aluminum, silicon, phosphorus, or nitrogen) as good adsorbents with various ions such as Fe2 +, Na +, Ca2 +, Mg2 +, Cl, CO32−, SO42−, and NO3 were fully considered through density functional theory (DFT), natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM) calculations. The adsorption energies (Ead) demonstrated that these ions could be adsorbed on the surface of the CNTs and DCNTs via the exothermic process, especially in the gas phase. QTAIM analysis confirmed that there are non-covalent interactions between these ions and CNT or DCNTs. The calculated energies illustrated that Si-CNTs and B-CNTs have the highest Ead values in the gas and solvent phase, respectively. Moreover, CNTs had the least Ead values in both phases and the best ion with the minimum Ead value in both phases is iron. Finally, population analyses were performed to obtain the reactivity parameters, molecular properties, bonding structural, and density of states (DOS) plots of all structures.


Doping CNT Water Adsorption Desalination DFT 



carbon nanotubes


doped nanotubes


density functional theory


density of states


highest occupied molecular orbital


lowest unoccupied molecular orbital


natural bond orbital


quantum theory of atom in molecule


Tomasi’s polarized continuum model


antibonding lone pair orbitals


bond critical points



We are thankful to the National High-Performance Computing Center (NHPCC) at Isfahan University of Technology ( for providing computational facilities (Rakhsh supercomputer) for this study. This work also has been supported by the research affair of Isfahan University of Technology (IUT).

Compliance with ethical standards

All ethics have been considered in this work.

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2019_1420_MOESM1_ESM.docx (1.2 mb)
ESM 1 (DOCX 1207 kb)


  1. 1.
    Montgomery MA, Elimelech M (2007) Water and sanitation in developing countries: including health in the equation. Environ Sci Technol 41:17–24CrossRefPubMedGoogle Scholar
  2. 2.
    Lima AAM et al (2000) Persistent diarrhea signals a critical period of increased diarrhea burdens and nutritional shortfalls: a prospective cohort study among children in northeastern brazil. J Infect Dis 181:1643–1651CrossRefPubMedGoogle Scholar
  3. 3.
    Miller JE (2003) Review of water resources and desalination technologies. Sandia national labs unlimited release report SAND–2003–0800Google Scholar
  4. 4.
    Fritzmann C et al (2007) State-of-the-art of reverse osmosis desalination. Desalination 216:1–76CrossRefGoogle Scholar
  5. 5.
    Li D, Wang HT (2010) Recent developments in reverse osmosis desalination membranes. J Mater Chem 20:4551–4566CrossRefGoogle Scholar
  6. 6.
    Gogotsi Y (2006) Carbon nanomaterials. Taylor and Francis, Boca Raton, p 326CrossRefGoogle Scholar
  7. 7.
    Novoselov KS et al (2006) Electric field effect in atomically thin carbon films. Science 306:666–669CrossRefGoogle Scholar
  8. 8.
    Savage N, Diallo MS (2005) Nanomaterials and water purification: opportunities and challenges. J Nanopart Res 7:331–342CrossRefGoogle Scholar
  9. 9.
    Theron J, Walker JA, Cloete TE (2008) Nanotechnology and water treatment: applications and emerging opportunities. Crit Rev Microbiol 34:43–69CrossRefPubMedGoogle Scholar
  10. 10.
    Tavakol H, Hashemi F, Molavian MR (2017) Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination. Struct Chem 28:1687–1695CrossRefGoogle Scholar
  11. 11.
    Niyogi S et al (2002) Chemistry of single-walled carbon nanotubes. Acc Chem Res 35:1105–1113CrossRefPubMedGoogle Scholar
  12. 12.
    Nygard J, Cobden DH, Lindelof PE (2000) Kondo physics in carbon nanotubes. Nature 408:342–346CrossRefPubMedGoogle Scholar
  13. 13.
    Wang J (2005) Carbon-nanotube based electrochemical biosensors: a review. Electroanalysis 17:7–14CrossRefGoogle Scholar
  14. 14.
    Wang J, Musameh M, Lin YH (2003) Solubilization of carbon nanotubes by Nafion toward the preparation of amperometric biosensors. J Am Chem Soc 125:2408–2409CrossRefPubMedGoogle Scholar
  15. 15.
    Zheng M et al (2003) DNA-assisted dispersion and separation of carbon nanotubes. Nat Mater 2:338–342CrossRefPubMedGoogle Scholar
  16. 16.
    Bahr JL, Tour JM (2002) Covalent chemistry of single-wall carbon nanotubes. J Mater Chem 12:1952–1958CrossRefGoogle Scholar
  17. 17.
    Arjmandi N, Sasanpour P, Rashidian B (2009) CVD synthesis of small-diameter single-walled carbon nanotubes on silicon. Sci Iran Trans D 16:61–64Google Scholar
  18. 18.
    Long RQ, Yang RT (2001) Carbon nanotubes as superior sorbent for dioxin removal. J Am Chem Soc 123:2058–2059CrossRefPubMedGoogle Scholar
  19. 19.
    Agnihotri S, Rood MJ, Rostam-Abadi M (2005) Adsorption equilibrium of organic vapors on single-walled carbon nanotubes. Carbon 43:2379–2388CrossRefGoogle Scholar
  20. 20.
    Tavakol H, Shahabi D (2015) DFT, QTAIM, and NBO study of adsorption of rare gases into and on the surface of sulfur-doped, single-wall carbon nanotubes. J Phys Chem C 119:6502–6510CrossRefGoogle Scholar
  21. 21.
    Tan XL, Fang M, Chen CL, Yu SM, Wang XK (2008) Counterion effects of nickel and sodium dodecylbenzene sulfonate adsorption to multiwalled carbon nanotubes in aqueous solution. Carbon 46:1741–1750CrossRefGoogle Scholar
  22. 22.
    Wang SG, Gong WX, Liu XW, Yao YW, Gao BY, Yue QY (2007) Removal of lead (II) from aqueous solution by adsorption onto manganese oxide-coated carbon nanotubes. Sep Purif Technol 58:17–23CrossRefGoogle Scholar
  23. 23.
    Goering J, Kadossov E, Burghaus U (2008) Adsorption kinetics of alcohols on single wall carbon nanotubes: an ultrahigh vacuum surface chemistry study. J Phys Chem C 112:10114–10124CrossRefGoogle Scholar
  24. 24.
    Hyung H, Kim JH (2008) Natural organic matter (NOM) adsorption to multi-walled carbon nanotubes: effect of NOM characteristics and water quality parameters. Environ Sci Technol 42:4416–4421CrossRefPubMedGoogle Scholar
  25. 25.
    Cruz-Silva E, Cullen DA, Gu L, Romo-Herrera JM, Muñoz-Sandoval E, López-Urías F, Sumpter BG et al (2008) Heterodoped nanotubes: theory, synthesis, and characterization of phosphorus− nitrogen doped multiwalled carbon nanotubes. ACS Nano 2(3):441–448CrossRefPubMedGoogle Scholar
  26. 26.
    Hassani F, Tavakol H (2018) Synthesis of sulfur-doped carbon nanotubes from sulfur powder using chemical vapor deposition. Fullerenes Nanotubes Carbon Nanostruct 26:479–486CrossRefGoogle Scholar
  27. 27.
    Hassani F, Tavakol H, Keshavarzipour F, Javaheri A (2016) A simple synthesis of sulfur-doped graphene using sulfur powder by chemical vapor deposition. RSC Adv 6:27158–27163CrossRefGoogle Scholar
  28. 28.
    Liu S, Li G, Gao Y, Xiao Z, Zhang J, Wang Q, Zhang X, Wang L (2017) Doping carbon nanotubes with N, S, and B for electrocatalytic oxygen reduction: a systematic investigation on single, double, and triple doped modes. Catal Sci Technol 7:4007–4016CrossRefGoogle Scholar
  29. 29.
    Masenelli-Varlot K, McRae E, Dupont-Pavlovsky N (2002) Comparative adsorption of simple molecules on carbon nanotubes dependence of the adsorption properties on the nanotube morphology. Appl Surf Sci 196:209–215CrossRefGoogle Scholar
  30. 30.
    Tavakol H, Hassani F (2015) Adsorption of molecular iodine on the surface of sulfur-doped carbon nanotubes: theoretical study on their interactions, sensor properties, and other applications. Struct Chem 26:151–158CrossRefGoogle Scholar
  31. 31.
    Hassani F, Tavakol H (2014) A DFT, AIM and NBO study of adsorption and chemical sensing of iodine by S-doped fullerenes. Sensors Actuators B Chem 196:624–630CrossRefGoogle Scholar
  32. 32.
    Tavakol H, Keshavarzipour F (2016) A sulfur doped carbon nanotube as a potential catalyst for the oxygen reduction reaction. RSC Adv 6:63084–63090CrossRefGoogle Scholar
  33. 33.
    Hamadanian M, Khoshnevisan B, Fotooh FK (2011) Density functional study of super cell N-doped (10, 0) zigzag single-walled carbon nanotubes as CO sensor. Struct Chem 22:1205–1211CrossRefGoogle Scholar
  34. 34.
    Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (2009) Gaussian 09. Revision A.1. Gaussian Inc, WallingfordGoogle Scholar
  35. 35.
    Lee C, Yang W, Robert G, Parr (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37(2):785CrossRefGoogle Scholar
  36. 36.
    Mietrus S, Scrocco E (1981). J Chem Phys 55:117–122Google Scholar
  37. 37.
    Glendening ED, Reed AE, Carpenter JE, Weinhold F (1998) NBO Version 3.1Google Scholar
  38. 38.
    AIMAll (Version 15.09.27) TAK, Gristmill Software TK, Overland Park KS (2016) USA (
  39. 39.
    O’Boyle NM, Tenderholt AL, Langner KM (2008). J Comput Chem 29:839–845CrossRefPubMedGoogle Scholar
  40. 40.
    Parr RG, Szentpály LV, Liu S (1999) Electrophilicity Index. J Am Chem Soc 121:1922–1924CrossRefGoogle Scholar
  41. 41.
    Weinhold F (2012) Natural bond orbital analysis programs. Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin, Madison, p 53706Google Scholar

Copyright information

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

Authors and Affiliations

  1. 1.Department of ChemistryIsfahan University of TechnologyIsfahanIran

Personalised recommendations