Abstract
Electrochemical sensors have great potential in point-of-care diagnostic devices, benefiting from advancements in nanomaterials that enhance sensitivity and selectivity and reduce costs. This study theoretically investigates Deferiprone (DEF) sensing using pristine and aluminum – and gallium-doped Zn12O12 nanoclusters (AlZn11O12 and GaZn11O12) through a density functional theory (DFT) approach at the B3LYP-D level with a 6-311G (d, p) basis set. The results indicate DEF adsorption energies of −29.53 kcal mol−1 for Zn12O12, −42.19 kcal mol−1 for AlZn11O12, and −27.12 kcal mol−1 for GaZn11O12 in their most stable orientations. The adsorption of DEF significantly alters the energy gap (Eg) in the doped nanoclusters, highlighting the superior sensitivity of AlZn11O12 and GaZn11O12 for DEF detection. Transition theory calculations reveal a practical recovery time of 72.64 s for GaZn11O12, indicating favourable adsorption characteristics. Solvent effect studies show that the DEF/GaZn11O12 complex is stable in water, with a higher dipole moment reflecting increased water polarisation. UV-Vis analysis demonstrates that DEF adsorption on GaZn11O12 shifts the spectrum to higher wavelengths, indicating enhanced adsorption. Thus, GaZn11O12 is proposed as a promising candidate for DEF detection in both gas and solvent phases.
Published Version
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