<![CDATA[Nanoparticles (NPs) offer exceptional catalytic potential due to their high surface-area-to-volume ratios and tunable surface chemistries. However, limitations such as agglomeration, leaching, and poor selectivity hinder their broader application. This study investigates the role of surface functionalization in enhancing catalytic performance metrics, including activity, selectivity, and durability, across noble metal and metal oxide nanoparticles. Functionalized nanoparticles were synthesized via chemical reduction, sol–gel, and electrochemical methods, followed by ligand exchange, polymer grafting, and core–shell fabrication. Characterization tools TEM, XPS, TGA, and ICP-OES were employed to link surface features with performance. Catalytic activity was tested across model reactions, and key metrics such as turnover frequency (TOF), conversion efficiency, selectivity, and cycle stability were quantified. Results demonstrate that multidentate ligands, polymer brushes, and Janus morphologies significantly improve catalytic outcomes. AuNPs functionalized with tripodal phosphines achieved TOFs up to 2100 h⁻¹, while PdNPs with polymer brushes retained over 90% activity after 10 cycles. Correlation analyses confirmed that optimal ligand coverage (4.7–6.2 mg/m²) reduces activation energy and enhances electron transfer. Structural and electronic stability were validated through TEM and XPS, and real-time spectroscopic data supported mechanistic interpretations. The study concludes that surface functionalization is a powerful strategy for engineering high-performance catalysts. It offers a design framework for linking structural features to functional outcomes, paving the way for intelligent, adaptive catalytic systems.]]>
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