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Using density functional theory, the nitrous oxide decomposition over iron zeolite catalysts was studied in the presence and absence of nitric oxide on a molecular level. A reaction network, including rate parameters calculated from first principles, was determined that explains virtually all experimental data. Highly efficient algorithms for finding transition states in chemical reactions have been developed.doi:10.15480/882.70 fatcat:wksis6rluvdnvpcj6fwbdjvzqu