Abstract
This study aimed to investigate the adsorption characteristic behavior of 4-(((4-(phenyldiazenyl) phenyl) imino) methyl) benzoic acid molecule as an azo dye (AD) on boron nitride nanotube (BNNT) (8,0) by using density functional theory (DFT) method. Thermodynamic function analysis suggests considerable advantages for the adsorption of the mentioned AD onto BNNT. The electronic properties of the AD and BNNT and the combination of them (ADBN) have been explored and discussed. A quantitative approach based on the B3LYP/6–311 + G(d) level of theory investigated dipole moment, adsorption energy, and also the difference between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), energy gap (HLG). To summarize the electronic structures, the total density of states (DOS) were plotted. To predict the compound’s reactivity, chemical hardness (η), electronic chemical potential (µ), and electrophilicity index (ω) were studied. The highest and lowest asymmetric charge distributions on azo dye and boron nitride nanotube (BNNT) compound, which lead to the dipole moments complex, were verified by contour maps. Therefore, AD may be taken into consideration as a strong electrophile. The adsorption behavior of AD on aluminum-phosphide nanotube (8,0) (AlPNT) and the combination of them (ADAlP) by using DFT method have been investigated and discussed to comparison.
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Gharebiglu, T., Naderi, F., Heydarinasab, A. et al. Density Functional Theory Study of Removal of 4-(((4-(Phenyldiazenyl) Phenyl) Imino) Methyl) Benzoic Acid Azo Dye by Boron Nitride-Nanotube, to Investigate a Model for Industrial Wastewater Treatment. Water Air Soil Pollut 235, 112 (2024). https://doi.org/10.1007/s11270-024-06902-2
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DOI: https://doi.org/10.1007/s11270-024-06902-2