Recent literature has shown ceria nanoparticles to be catalytically active toward hydrolysis of phosphate esters at ambient to slightly elevated temperatures, and has regarded this property as enzyme-mimetic1,2 that could potentially serve as the basis for novel applications in diagnostics, therapeutics, and environmental remediation. In addition, hydrolysis and alcoholysis of amides over oxides including ceria in hot solutions have also been reported recently.3,4 In nature, the stability of peptides, proteins, antibodies, and some polymers is largely due to strong amide linkages that have half-lives measuring hundreds of years with respect to non-enzymatic hydrolysis. Thus, it appears that certain metal oxides could also function as peptidase mimics. We perform DFT calculations to investigate the mechanism and energetics of amide hydrolysis on low-index CeO2 surfaces, using acetamide and several other simple amides as examples. The factors that control the catalytic deamidation, including what would be conducive to ambient temperature activity, and the differences due to the different crystalline facets, will be discussed. We will furthermore offer thoughts on why the catalytic ability of ceria to decompose amides and phosphates may extend to many other types of organic compounds that we term generalized ester compounds, or GECs.

Theoretical investigation of ceria as a deamidation catalyst

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ACS Fall 2022

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