Lattice oxygen insertion mechanism in CeO₂-catalyzed reactions in water: nitrile hydration reaction.

ABSTRACT: Cerium oxide (CeO₂) exhibits prominent catalytic activity in various organic reactions owing to its unique acid-base and redox properties. One of the most interesting applications of pure CeO₂-catalyzed organic reactions is the hydration of nitriles in water. The experimental results showed that the hydration of 2-cyanopyridine to picolinamide in water using CeO₂ catalysts proceeds readily at low temperatures (30-100 °C) in high yields and that this reaction occurs exclusively on CeO₂ among various metal-oxide catalysts. To elucidate the unique catalytic activity of CeO₂, the reaction mechanism is dissected using the density functional theory-based molecular dynamics (DFT-MD) simulations. Based on the free energy analysis, it is demons

SUBMITTER: Endo T 

PROVIDER: S-EPMC11627105 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature