Engineering High-Performance Nanocatalysts for Sustainable Chemical Transformations: A Study of Structure–Activity Relationships and Catalytic Mechanisms

Abstract

Engineering high-performance nanocatalysts is crucial for advancing sustainable chemical transformations. This study systematically investigated the influence of structural features, defect engineering, and composition on the catalytic activity, selectivity, and stability of various nanocatalysts, including defect-rich ZnO, alloy Pt–Ni, core–shell Au@TiO₂, and N-doped Carbon–Co. Structural characterization revealed significant differences in particle size, surface area, crystal structure, and defect density, which directly affected catalytic performance. Catalytic evaluation in CO₂ reduction reactions demonstrated that alloy Pt–Ni exhibited the highest conversion rate (71.2%) and turnover frequency due to synergistic electronic interactions, while defect-rich ZnO showed enhanced selectivity attributed to oxygen vacancies. Core–shell Au@TiO₂ displayed superior stability over multiple reaction cycles, confirming the protective role of shell architectures. In contrast, N-doped Carbon–Co experienced significant activity loss due to carbon oxidation and higher activation energy, highlighting limitations in long-term durability. The study elucidated mechanistic insights, emphasizing that while defect engineering improved selectivity, combining alloy composition and structural protection was essential for optimal performance. These findings provide a comprehensive structure–activity framework for designing next-generation nanocatalysts capable of efficient, selective, and sustainable chemical transformations. The results have implications for green chemistry, CO₂ valorization, and the development of durable catalysts for industrial applications.