Journal
APPLIED SURFACE SCIENCE
Volume 256, Issue 12, Pages 4042-4047Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2010.01.075
Keywords
NOx adsorption; Fe-BEA; Density functional theory (DFT); FT-IR
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Funding
- National Nature Science Foundation of China [20821004, 20736001, 20625621]
- Program for New Century Excellent Talents in University
- Fok Ying Tong Education Foundation [111074]
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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 eta(1)-O and eta(1)-N modes have been completely optimized. The results show that NOx could be adsorbed on Fe3+ species and Bronsted 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 Bronsted 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. (C) 2010 Elsevier B. V. All rights reserved.
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