研究目的
To investigate the influence that the number of Ag metal NPs per unit surface area (NP density) on a TiO2 semiconductor NP substrate have on the adsorbate molecule’s binding energies as well as on the resultant charge transfer mechanisms and Raman signal enhancement.
研究成果
The bonding mode of the molecule (methyl orange) may be either perpendicular or parallel to the metallic surface depending on the Ag NP density. This directly affects the charge transfer into the metallic conduction band where surface plasmon resonance may occur. The spatial positions of the HOMO and LUMO of the molecule also directly affect the SERS enhancement factor.
研究不足
The study focuses on the specific system of Ag-TiO2 nanocomposites and methyl-orange as an adsorbate. The findings may not be directly applicable to other nanocomposite systems or adsorbates without further investigation.
1：Experimental Design and Method Selection:
Ag-TiO2 nanocomposites were synthesized by a simple sol-gel process with varying Ag nanoparticle concentrations. UV-vis and surface enhanced Raman scattering characteristics were determined.
2：Sample Selection and Data Sources:
Methyl-orange (MO) was used as an adsorbate. The nanocomposite powders were dissolved in an aqueous solution of MO for SERS measurements.
3：List of Experimental Equipment and Materials:
Titanium (IV) chloride, ethanol, distilled water, AgNO3, NaOH solution, Si substrate.
4：Experimental Procedures and Operational Workflow:
The nanocomposites were characterized using UV-vis spectroscopy and transmission electron microscopy (TEM). SERS measurements were conducted on MO adsorbed onto the Ag-TiO2 nanocomposite.
5：Data Analysis Methods:
Molecular dynamics (MD) and density functional theory (DFT) simulations were performed to investigate the binding energies, HOMO-LUMO, and electrostatic potentials.
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