Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
محل انتشار: نشریه پیشرفته شیمی، دوره: 3، شماره: 6
سال انتشار: 1399
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 274
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شناسه ملی سند علمی:
JR_AJCS-3-6_004
تاریخ نمایه سازی: 22 دی 1399
چکیده مقاله:
In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) and frontier molecular orbital (FMO) computations. The calculated negative values of adsorption energy, Gibbs free energy changes, and great amounts of thermodynamic equilibrium constants demonstrated nalidixic acid adsorption on the surface of B12N12 was spontaneous, irreversible and experimentally feasible. The values of adsorption enthalpy changes and specific heat capacity (CV) revealed that, the interaction of the adsorbate and adsorbent was exothermic and B12N12 was an ideal nanostructure for the construction of new thermal sensors for detection of nalidixic acid. The influence of temperature on the thermodynamic parameters was also investigated and the results demonstrated that, the adsorption process was more favorable at room temperature. The NBO results indicated in all of the studied configurations covalent bonds were formed between nalidixic acid and B12N12 and their interaction was chemisorption. The density of states (DOS) spectrums showed that, the bandgap of boron nitride nanocage after the adsorption of nalidixic acid decreased from 14.864 (eV) to 7.314 (eV), indicating that the electrical conductivity of B12N12 improved significantly in the adsorption process and B12N12 is an appropriate sensing material for developing novel electrochemical sensor to nalidixic acid determination. The important structural parameters including chemical hardness, chemical potential, dipole moment, electrophilicity and maximum charge capacity were also computed and discussed in detail.
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نویسندگان
Mohammad Reza Jalali Sarvestani
Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran
Zohreh Doroudi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-Rey Branch, Islamic Azad University, Tehran, Iran
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