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

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Abstract

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.

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Abbreviations

CNTs:

carbon nanotubes

DNTs:

doped nanotubes

DFT:

density functional theory

DOS:

density of states

HOMO:

highest occupied molecular orbital

LUMO:

lowest unoccupied molecular orbital

NBO:

natural bond orbital

QTAIM:

quantum theory of atom in molecule

PCM:

Tomasi’s polarized continuum model

LP*:

antibonding lone pair orbitals

BCP:

bond critical points

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Acknowledgments

We are thankful to the National High-Performance Computing Center (NHPCC) at Isfahan University of Technology (http://nhpcc.iut.ac.ir) 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).

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Authors and Affiliations

  1. Department of Chemistry, Isfahan University of Technology, Isfahan, 84156-83111, Iran

    Hossein Tavakol, Dana Shahabi, Fariba Keshavarzipour & Fatemeh Hashemi

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  1. Hossein Tavakol
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  2. Dana Shahabi
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  3. Fariba Keshavarzipour
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  4. Fatemeh Hashemi
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Correspondence to Hossein Tavakol.

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Tavakol, H., Shahabi, D., Keshavarzipour, F. et al. Theoretical calculation of simple and doped CNTs with the potential adsorption of various ions for water desalination technologies. Struct Chem 31, 399–409 (2020). https://doi.org/10.1007/s11224-019-01420-y

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