A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst

A DFT study of diesel exhaust NOx reduction over rare earth CeO2 catalyst

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Adsorption of NO on the CeO2(110) surface was investigated using RPBE approach of GGA within the framework of density functional theory click here (DFT) combined with periodic slab model.Two molecular orientations, N-end and O-end, over various adsorption sites, top, hollow, bridge and O site of CeO2(110) sur-face have been considered.Two molecular orientations under different coverage of CeO2(110) surface also have been considered.The optimized results indicate that the N-end adsorption models are more stable than the O-end ones.So N-end adsorption was more favourable than O-end.

NO adsorption on a clean CeO2(110) surface was physisorption, while chemical adsorption occurred in the present of surface oxygen vacancy.Adsorption is stable when coverage was set to 0.25 monolayer.Researched on density of iphone 13 atlanta states of free NO molecule and adsorbed NO molecule, the results show that there is an interaction between NO molecule and the substrate.The population analysis indicates that the charges transfer from Ce atoms to NO molecule.

The charges transfer of O-end is more than N-end.