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

link

https://link.springer.com/article/10.1007/s11224-019-01420-y

Structural Chemistry (2020) 31:399–409

Hossein Tavakol, Dana Shahabi, Fariba Keshavarzipour, Fatemeh Hashemi

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

Journal Papers
Month/Season: 
February
Year: 
2020

تحت نظارت وف ایرانی

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

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تحت نظارت وف ایرانی