Doped СNTs for Removal and Monitoring of Li, Na, K, Zn, Cd, Hg Chromate Molecular Complexes: a DFT Computational Study

Authors V. Borysiuk1, S. Nedilko1, Yu. Hizhnyi1, A. Shyichuk2

1Taras Shevchenko National University of Kyiv, 64/13, Volodymyrska Str., 01601 Kyiv, Ukraine

2University of Wrocław, 14, Joliot-Curie, 50-383 Wrocław, Poland

Issue Volume 10, Year 2018, Number 5
Dates Received 05 September 2018; revised manuscript received 24 October 2018; published online 29 October 2018
Citation V. Borysiuk, S. Nedilko, Yu. Hizhnyi, A. Shyichuk, J. Nano- Electron. Phys. 10 No 5, 05042 (2018)
PACS Number(s) 68.43.Bc,
Keywords Electronic structures, Hexavalent chromium, Cr(IV). Chromate, Doped carbon nanotubes, Adsorption (9) .

Electronic structures and adsorption characteristics of CrO42-molecular anions, MI2CrO4 (MI = Li, Na, K) and MIICrO4 (MII = Zn, Cd, Hg) molecular complexes on the surface of undoped, B- and N-doped (5,5) carbon nanotube (CNT) fragment, were studied using density functional theory within molecular cluster approach. Stable adsorption geometries, binding energies and values of electronic charges transferred from the adsorbents to the CNTs were calculated and analyzed. It is found that both undoped and B- or N-doped CNTs form stable adsorption configurations with MIICrO4 (MII = Zn, Cd, Hg) molecular complexes. The B-doped CNTs bind MI2CrO4 (MI = Na, K) complexes. The results indicate that the doped CNTs can find a potential application in removal of the respective chromate molecular compounds. Neither undoped nor B/N-doped CNTs would effectively bind Li2CrO4 molecule. The calculated changes in the electronic charges of the bound chromate(IV) indicate that undoped CNT-based materials can potentially serve as gas sensors for MIICrO4 (MII = Zn, Cd, Hg) complexes. However, they are less perspective for resistivity sensing of MI2CrO4 (MI = Li, Na, K) compounds.

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