Revealing the crystal facet effect on N₂O formation during the NH₃-SCR over α-MnO₂ catalysts.

ABSTRACT: The detailed atomic-level mechanism of the effect induced by engineering the crystal facet of α-MnO₂ catalysts on N₂O formation during ammonia-selective catalytic reduction (NH₃-SCR) was ascertained by combining density functional theory (DFT) calculations and thermodynamics/kinetic analysis. The surface energies of α-MnO₂ with specific (100), (110), and (310) exposed planes were calculated, and the adsorptions of NH₃, NO, and O₂ on three surfaces were analyzed. The adsorption energies showed that NH₃ and NO molecules could be strongly adsorbed on the surface of the α-MnO₂ catalyst, while the adsorption of O₂ was weak. Moreover, the key steps in the oxidative dehydrogenation of NH₃

SUBMITTER: Guo J 

PROVIDER: S-EPMC9890662 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature