Adsorption of NO and N₂O on Fe-BEA and H-BEA zeolites

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• 作者：Yuli Wang ; Zhigang Lei ; Biaohua Chen ; Quanhui Guo ; Ning Liu
• 关键词：NOx adsorption ; Fe-BEA ; Density functional theory (DFT) ; FT-IR
• 刊名：Applied Surface Science
• 出版年：2010
• 出版时间：1 April 2010
• 年：2010
• 卷：256
• 期：12
• 页码：4042-4047
• 全文大小：875 K

文摘

FT-IR (Fourier-transform infrared) spectroscopy and density function theory (DFT) methods have been applied to the investigation of the interaction of NO and N₂O with Fe³⁺ species in a beta zeolite (BEA). The geometries for H-BEA and Fe-BEA represented as 10T cluster, and NO and N₂O adsorption on them in η¹-O and η¹-N modes have been completely optimized. The results show that NOx could be adsorbed on Fe³⁺ 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 Fe³⁺ species is more stable than on Brønsted acid sites. Adsorption energies for N₂O and NO follow the order of NO > N₂O, predicating that the affinity of NO molecule on BEA zeolite is much stronger than N₂O molecule on BEA zeolite.