Abstract
FT-IR (Fourier-transform infrared) spectroscopy and density function theory (DFT) methods have been applied to the investigation of the interaction of NO and N 2O with Fe 3+ species in a beta zeolite (BEA). The geometries for H-BEA and Fe-BEA represented as 10T cluster, and NO and N 2O adsorption on them in η 1-O and η 1-N modes have been completely optimized. The results show that NOx could be adsorbed on Fe 3+ species and Brønsted acid sites in two modes, but NOx is mainly bonded by N to H or Fe atom and the iron site is preferred. NOx adsorbed on Fe 3+ species is more stable than on Brønsted acid sites. Adsorption energies for N 2O and NO follow the order of NO > N 2O, predicating that the affinity of NO molecule on BEA zeolite is much stronger than N 2O molecule on BEA zeolite.
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