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.