物理吸附
自然键轨道
焓
材料科学
吸附
密度泛函理论
纳米笼
兴奋剂
分子中的原子
过渡金属
物理化学
热力学
分子
计算化学
有机化学
化学
物理
催化作用
光电子学
作者
Hitler Louis,Mary Lou Patrick,Ismail O. Amodu,Innocent Benjamin,Immaculata J. Ikot,Grace E. Iniama,Adedapo S. Adeyinka
标识
DOI:10.1016/j.mtcomm.2022.105048
摘要
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 ωB97X-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, [email protected]/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: [email protected]/ZnO > [email protected] > [email protected]/ZnO > [email protected]/ZnO > [email protected]/ZnO. Finally, this result indicates deformation (positive enthalpy) on interacting with the surfaces.
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