Insights into interfacial catalysis for aqueous reduction of 4-Nitrophenol catalyzed by Ni metal nanoparticles encapsulated within biomass-derived N-doped carbon matrix

As we strive towards a sustainable future in the field of catalysis, it is imperative to draw inspiration from Mother Nature. In this study, we present a straightforward and environmentally friendly approach for the in situ synthesis of nickel metal nanoparticles encapsulated within nitrogen-doped carbon (NNC), derived from daikon biomass. Among the various examined NNC catalysts, NNC-2 characterized by its substantial surface area and high doping content, emerges as the most promising candidate for catalyzing the reduction of 4-nitrophenol. Ab initio molecular dynamics simulations unveil that NNC-2 facilitates a robust Ni-NC interfacial interaction, which stabilizes Ni nanoparticles and supports the exceptional durability and recyclability. Theoretical calculations further elucidate the structure-activity relationship of the catalyst and the mechanistic aspects of the surface reduction of 4-nitrophenol. This insight enhances our understanding of the catalytic processes over carbon-based catalysts, providing a foundation for optimizing catalytic performance and guiding future developments in the field.