Iodoquinol Adsorption on the Surface of Pristine and Al-Doped Boron Nitride Nanocages (B12N12 and AlB11N12): A Comparative and Comprehensive Theoretical Study

The removal and detection of iodoquinol (IQ) as an emerging environmental contaminant and a medicine are of great importance. In this respect, the performance of pristine and Al-doped boron nitride nanocages (B 12 N 12 and AlB 11 N 12 ) as a sensing material and an adsorbent for iodoquinol was inves...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2023-06, Vol.68 (6), p.761-771
Main Authors: Mohammad Reza Jalali Sarvestani, Ahmadi, Roya, Yousefi, Mohammad, Hosseini, Sharieh
Format: Article
Language:English
Subjects:
Adsorbents
Adsorption
Boron nitride
Chemical sensors
Chemisorption
Chemistry
Chemistry and Materials Science
Contaminants
Electrochemical analysis
Energy gap
Enthalpy
Gibbs free energy
Inorganic Chemistry
Molecular orbitals
Nanostructure
Surface chemistry
Theoretical Inorganic Chemistry
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Summary:The removal and detection of iodoquinol (IQ) as an emerging environmental contaminant and a medicine are of great importance. In this respect, the performance of pristine and Al-doped boron nitride nanocages (B 12 N 12 and AlB 11 N 12 ) as a sensing material and an adsorbent for iodoquinol was investigated by infrared-red (IR), frontier molecular orbital (FMO), and natural bond orbital (NBO) computations. The calculated adsorption energies, Gibbs free energy changes, enthalpy changes, and thermodynamic constants showed that IQ interaction with B 12 N 12 was experimentally impossible, endothermic, and non-spontaneous, but the IQ adsorption process on the surface of doped adsorbent was experimentally feasible, exothermic, and spontaneous. The NBO results indicated that IQ interaction with AlB 11 N 12 was chemisorption. Moreover, findings on the effect of the temperature indicated that the adsorption process was more favorable at higher temperatures in the case of B 12 N 12 , but the interactions were stronger at lower temperatures in the case of AlB 11 N 12 . The computed DOS spectrums showed that when IQ was adsorbed on the surface of AlB 11 N 12 , the bandgap declined by –63.738% from 12.520 to 4.540 eV. Hence, this nanostructure is a suitable sensing material for the development of novel electrochemical sensors for the determination of IQ. The bandgap of B 12 N 12 did not experience significant variations, which showed the incapability of this nanostructure for the electrochemical detection of IQ.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023623600107