Density Functional Theory Study of Nitrous Oxide Decomposition over Fe- and Co-ZSM-5
نویسندگان
چکیده
منابع مشابه
Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5.
The reaction mechanism for nitrous oxide decomposition has been studied on hydrated and dehydrated mononuclear iron sites in Fe-ZSM-5 using density functional theory. In total, 46 different surface species with different spin states (spin multiplicity M(S) = 4 or 6) and 63 elementary reactions were considered. Heats of adsorption, activation barriers, reaction rates, and minimum energy pathways...
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The kinetics of N2O decomposition to gaseous nitrogen and oxygen over HZSM-5 catalysts with low content of iron (<400 ppm) under transient and steady-state conditions was investigated in the temperature range of 250–380 8C. The catalysts were prepared from the HZSM-5 with Fe in the framework upon steaming at 550 8C followed by thermal activation in He at 1050 8C. The N2O decomposition began at ...
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A number of experimental studies have shown recently that ppm-level additions of nitric oxide (NO) enhance the rate of nitrous oxide (N(2)O) decomposition catalyzed by Fe-ZSM-5 at low temperatures. In the present work, the NO-assisted N(2)O decomposition over mononuclear iron sites in Fe-ZSM-5 was studied on a molecular level using density functional theory (DFT) and transition-state theory. A ...
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In the presence of nitrous oxide, Fe-ZSM-5 is known to catalyze the partial oxidation of benzene to phenol with high selectivity. The active site for this reaction is thought to be a surface iron–oxo species generated upon dissociation of nitrous oxide and release of nitrogen. In this study, density functional theory calculations were used to explore possible pathways for benzene oxidation at a...
متن کاملMicrokinetic modeling of nitrous oxide decomposition on dinuclear oxygen bridged iron sites in Fe-ZSM-5
The decomposition of N2O on dinuclear oxygen-bridged iron sites in Fe-ZSM-5 was simulated under steady-state conditions considering the reaction mechanism and the rate parameters proposed by Hansen et al. [J. Phys. Chem. C 111 (2007) 2092] on the basis of DFT calculations. The presence of low concentrations of water vapor in the feed stream (ppb to ppm levels) affects the calculated values for ...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2002
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp014705e