Wydział Chemii

Viktor Borysiuk

Sergii Nedilko

Yuriy Hizhnyi

Andrii Shyichuk

2018

Institute of Electrical and Electronics Engineers (IEEE)

New Jersey

8914780/1-8914780/5

10.1109/NAP.2018.8914780

Proceedings of the 2018 IEEE 8th International Conference on Nanomaterials: Applications and Properties (NAP-2018), Zatoka, Ukraine, September 9-14, 2018

978-1-5386-5333-3

Naukowa

Angielski

Rozdział książki

Search for new adsorbent materials which can allow economically-efficient schemes of the heavy metal removal is a topical research task. The Density Functional Theory (DFT) computations of the electronic structures of undoped, B-and N-doped graphene sheets with adsorbed chromate anions CrO₄^2- were performed within molecular cluster approach. Relaxed geometries and binding energieswere calculated using B3LYP hybrid exchange-correlation functional. Oscillator strengths of electronic transitions of CrO₄^2- anions adsorbed on graphene surface were calculated by TD-DFT method. The optical absorption spectra of aqueous solutions containing mixes of carbon nanotubes and chromate anions were measured. The luminescence emission spectra of carbon nanostructures with adsorbed chromate anions deposited on silicon glass substrate were measured. Two stable configurations were found for adsorption of CrO₄^2- anions on undoped graphene sheets. The calculated energy of the lowest-energy transition of the adsorbed CrO₄^2- anion is reduced by 0.5 eV in comparison with corresponding transition energy of free anion. Spectra of optical absorbance and luminescence of the systems containing carbon nanostructures measured before and after adsorption of chromate anions reveal substantial difference that confirms the principal possibility of monitoring the CrO₄^2- anion adsorption on carbon nanostructures.

Adsorption, Carbon nanotube, Chromate anion, Electronic structure, Luminescence

https://ieeexplore.ieee.org/document/8914780