The electronic nature of the catalysis in the NO-NH3 reaction on vanadium oxide catalyst has been investigated using the CNDO/2 method. The calculations have shown that NH3 is stably chemisorbed on the Brönsted acid site on the catalyst, whereas NO is hardly chemisorbed, which is in accordance with experiment. The charge distributions and bond energies of the system composed of NO and NH3 absorbed on the catalyst have been calculated for various states on the reaction coordinate. The calculated results have indicated that electrons on the adsorbed NH3 transfer to the antibonding orbitals of NO at the transition state to dissociate the NO bond. This dissociation has been shown to lead to the formation of N2, H2O, and V-OH species. Furthermore, the calculations have supported the validity of the Eley-Rideal mechanism experimentally proposed.
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