Sensor behavior of transition-metals (X = Ag, Au, Pd, and Pt) doped Zn11-X-O12 nanostructured materials for the detection of serotonin

Biochemically derived monoamine as serotonin is usually life threatening if found in excess amount in the human body, this is often caused by the excessive use of serotonergic drugs. Hence, reason to explore the sensing efficacy of various nano-materials. In this present study, the potency of pure and transition-metals (X = Ag, Au, Pd, and Pt) doped zinc oxide(Zn11-X-O12) nanostructured materials has been explored for the optimum adsorption of serotonin using the density functional theory (DFT) computation at the & omega;B97X-D/Gen/Lan2DZ/6-311 + +G (d, p)level of theory. The adsorbing performances of the studied nanocages were evaluated via the sensing mechanisms, quantum descriptors, and natural bond orbital (NBO) analysis. Quantum theory of atoms in molecule (QTAIM) and the reduced density gradient (RDG) analysis has been invoked in the study of weak interactions. The adsorption phenomena observed is best described as physisorption due to the positive adsorption enthalpy observed. Among all, STN@Pd/ZnO exhibits better attributes for the adsorption of serotonin due to its relatively least negative adsorption enthalpy and greatest stability (least Eg =7.3310 eV). The order of stability follows a decreasing pattern of: STN@Pd/ZnO > STN@ZnO > STN@Ag/ZnO > STN@Au/ZnO > STN@Pt/ZnO. Finally, this result indicates deformation (positive enthalpy) on interacting with the surfaces.

Automated summary

In this study, the adsorption efficiency of pure and transition-metals doped zinc oxide (Zn11-X-O12) nanostructured materials for serotonin was explored using density functional theory (DFT) computation. The adsorbing performances of the nanocages were evaluated through sensing mechanisms, quantum descriptors, and natural bond orbital (NBO) analysis, revealing that STN@Pd/ZnO exhibited the best attributes for serotonin adsorption. The stability order of the materials was found to be: STN@Pd/ZnO > STN@ZnO > STN@Ag/ZnO > STN@Au/ZnO > STN@Pt/ZnO. These results indicate deformation (positive enthalpy) upon interaction with the surfaces.