Theoretical Investigation on the Oxidoreductase-Mimicking Activity of Carbon-Based Nanozyme

Nanozyme is one of the research hotspots in the field of nanocatalysis. More than 300 different nanomaterials have been reported possessing intrinsic enzyme-mimic activities to convert the substrates of oxidoreductase, hydrolase, lyase and isomerase. Among them, the number of redox nanozymes accounts for the majority, including peroxidases, catalase, oxidase and superoxide dismutase. Redox nanozymes can regulate reactive oxygen species in living cells and thus have great application potential in tumor chemodynamic therapy, improvement of tumor hypoxia, biological antioxidant and bacteriostasis. Recently, carbon-based nanozymes have received extensive attention, such as graphene oxide, carbon nanotubes, carbon dots and carbon-based single-atom enzymes etc. The carbon-based structure is similar to the molecular elements of enzyme proteins and thus has good biocompatibility and may be used as an ideal substitute for natural enzymes. How to prospectively select nanomaterials meeting specific application needs is one of the key scientific issues in nanozyme as an emerging and interdisciplinary field. The first principle calculation can deeply describe the dynamic changes in the geometric and electronic structures of materials during chemical reactions at the molecular level and has become the most effective and irreplaceable theoretical tool for studying chemical reaction mechanisms. In this chapter, theoretical investigations on the four oxidoreductase-mimicking carbon-based nanozymes are summarized and future perspectives are proposed.