Molecular insights of nanozymes from design to catalytic mechanism

Emerging as cost-effective potential alternatives to natural enzymes, nanozymes have attracted increasing interest in broad fields. To exploit the in-depth potential of nanozymes, rational structural engineering and explicit catalytic mechanisms at the molecular scale are required. Recently, impressive progress has been made in mimicking the characteristics of natural enzymes by constructing metal active sites, binding pockets, scaffolds, and delicate allosteric regulation. Ingenious in-depth studies have been conducted with advances in structural characterization and theoretical calculations, unveiling the “black box” of nanozyme-catalytic mechanisms. This review introduces the state-of-art synthesis strategies by learning from the natural enzyme counterparts and summarizes the general overview of the nanozyme mechanism with a particular emphasis on the adsorbed intermediates and descriptors that predict the nanozyme activity The emerging activity assessment methodology that illustrates the relationship between electrochemical oxygen reduction and enzymatic oxygen reduction is discussed with up-to-date advances Future opportunities and challenges are presented in the end to spark more profound work and attract more researchers from various backgrounds to the flourishing field of nanozymes. [Image: see text]