An Insight into Geometries and Catalytic Applications of CeO from a DFT Outlook.

Rare earth metal oxides (REMOs) have gained considerable attention in recent years owing to their distinctive properties and potential applications in electronic devices and catalysts. Particularly, cerium dioxide (CeO), also known as ceria, has emerged as an interesting material in a wide variety of industrial, technological, and medical applications. Ceria can be synthesized with various morphologies, including rods, cubes, wires, tubes, and spheres.

Catalytic Hydrogenation of -Chloronitrobenzene to -Chloroaniline Mediated by γ-MoN.

Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of -chloronitrobenzene (-CNB) to -chloroaniline (-CAN) over the γ-MoN(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of -CNB were computed.