Nitrous oxide decomposition over Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study

Article Abstract:

The NO-assisted nitrous oxide ([N.sub.2]O) decomposition over mononuclear iron sites on Fe-ZSM-5 is explored on a molecular level by using density functional theory (DFT) and transition-state theory. At higher temperatures, water desorbs from inactive iron sites and the reaction mechanism for [N.sub.2]O decomposition becomes independent of NO and at lower temperatures, it is possible for NO produced from [N.sub.2]O to influence the overall activity of Fe-ZSM-5 for [N.sub.2]O decomposition.

Industrial Gas Manufacturing, Industrial gases, Nitrous Oxide, Usage, Density functionals, Density functional theory, Transition state (Chemistry)

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Preferential hydroxylation over epoxidation catalysis by a horseradish peroxidase mutant: a cytochrome P450 mimic.

Article Abstract:

The density functional theory calculation results from the regioselective hydroxylation and epoxidation mechanisms of a phosphorous substituted horseradish peroxidase (HRP) Cpdl mutant are presented. The mutant exhibits heme enzyme catalysis resembling to an active site of the cytochrome P450 enzymes (P450s)

Cyclic Crude and Intermediate Manufacturing, Propylene, Physiological aspects, Genetic aspects, Mutation (Biology), Mutation, Peroxidase, Hydroxylation, Cytochrome P-450, Horse-radish, Horseradish

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