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Reaction Mechanism of the Synthesis of Ammonia in the N 2 /H 2 /BeO and N 2 /H 2 /FeO Systems: A Theoretical Study

✍ Scribed by Hwang, Der-Yan; Mebel, Alexander M.

Book ID
120987079
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
204 KB
Volume
107
Category
Article
ISSN
1089-5639

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The interaction between the molecules ethylene and cis-NzH2 has been studied using a double-zeta gaussian basis in a series of ab initio SCF calculations. The results obtained indicate that the synchronous hydrogen transfer reaction is a onestep reaction having an activation energy of around 60 kcal