Thermodynamic and Mechanistic Insights into Paracetamol Removal from
Aqueous Solutions by Graphitic Carbon Nitride Nanosheets
This study explored the potential of
raw graphitic carbon nitride (g-C?N?) as a low-cost adsorbent for removing
paracetamol from water. The material's structure and properties were analyzed
using various techniques, including X-ray diffraction (XRD), Fourier-transform
infrared spectroscopy (FTIR), Ultraviolet visible (UV-Vis) spectroscopy, and Transmission
electron microscopy (TEM). Factors affecting paracetamol adsorption, such as
pH, contact time, adsorbent dosage, and initial paracetamol concentration, were
investigated. The results showed that a maximum adsorption capacity of 1.1 mg/g
was achieved at 25 oC within 60 minutes. Both Langmuir and
pseudo-second-order models accurately described the adsorption behavior. Density
functional theory (DFT) confirms the stability of the complex formed between
Paracetamol and Graphitic carbon nitride (g-C?N?), and Molecular dynamics (MD)
and FTIR confirm the stability of H-bond formation a high adsorption energy of – 38.640 x10-3 kcal/mol. These findings
suggest that modified graphitic carbon nitride can be a promising,
eco-friendly, and affordable adsorbent for removing pharmaceutical contaminants
from water.
Keywords:
Paracetamol, Adsorption, g-C3N4, Density
functional theory, Molecular dynamics, Adsorption energy and Removal.
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