The ability of ceria nanoparticles to mimic the catalytic activity of several enzymes, including superoxide dismutase, catalase, peroxidase, and phosphatase, is increasingly capturing the attention of the research communities. A wide range of applications is potentially possible in medical diagnostics, therapeutics, and environmental remediation. Yet, fundamental understanding of how ceria catalyzes enzyme-like reactions remains incomplete. We use atomistic computational simulation based on first principles calculations to elucidate the active site, reaction mechanisms, and thermodynamic and kinetic parameters, which are important details to further development of ceria as enzyme mimics, using dephosphorylation and deamination of model compounds as examples. The roles of oxygen vacancies and +3 vs. +4 oxidation state of Ce, to which enzyme-mimetic activities of ceria are generally imputed, as well as the effects of crystalline facets and solvation, will be discussed.

Theoretical investigation of certain enzyme-mimetic functions of ceria

ACS Spring Meeting 2021

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