Hydrolysis of Acetamide on Low-Index CeO₂ Surfaces: Ceria as a Deamidation and General De-esterification Catalyst.

ABSTRACT: Using DFT calculations and acetamide as the main example, we show that ceria is a potential catalyst for the hydrolysis of amide and similar bonds. The overall reaction is endergonic in the gas phase, yielding acetic acid and ammonia, but is slightly exergonic in the aqueous phase, which facilitates ionization of the products (CH₃COO^- and NH₄ ⁺). Neighboring Ce and O sites on the CeO₂(111), (110), and (100) facets are conducive to the formation of an activated metastable tetrahedral intermediate (TI) complex, followed by C-N bond scission. With van der Waals and solvation effects taken into account, the overall reaction energetics is found to be most favorable on the (111) facet as desorption of acetic acid is much more uphill energeti

SUBMITTER: Bhasker-Ranganath S 

PROVIDER: S-EPMC9397537 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature