TY - JOUR
T1 - A Molecular orbital investigation of the mechanism of the NO-NH3 reaction on vanadium oxide catalyst
AU - Miyamoto, Akira
AU - Inomata, Makoto
AU - Hattori, Atsushi
AU - Ui, Toshiaki
AU - Murakami, Yuichi
N1 - Funding Information:
transitions tate.T his is supported by the cah&ked results as follows: as
PY - 1982/9
Y1 - 1982/9
N2 - 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.
AB - 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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U2 - 10.1016/0304-5102(82)85016-5
DO - 10.1016/0304-5102(82)85016-5
M3 - Article
AN - SCOPUS:0020186039
SN - 0304-5102
VL - 16
SP - 315
EP - 333
JO - Journal of Molecular Catalysis
JF - Journal of Molecular Catalysis
IS - 3
ER -