Simultaneous enzyme mimicking and chemical reduction mechanisms for nanoceria as a bio-antioxidant: a catalytic model bridging computations and experiments for nanozymes

, in which nanoceria serves as a reducing agent rather than a catalyst. The chemical reduction pathways poison the active sites of nanoceria which serve to mimic SOD and thus deteriorate its SOD mimetic activity. The results provide guidance for the engineering of nanoceria for bio-antioxidant applications. In particular, the proposed catalytic model can be generalized for the screening and design of high-performance nanozymes based on semiconductor nanomaterials.