Selective catalytic reduction of nitric oxide by ammonia: The activation mechanism

Yuka Kobayashi, Nobuo Tajima, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


The activation mechanism of NH3 in the selective catalytic reduction of NO by NH3 on a V2O7H4 cluster was investigated using a complete active space self-consistent field method. Because of the easy bond dissociation of NH4+ adsorbed on Brønsted acid sites of the V2O5 configuration, the radical species NH3+ can occur with an activation energy of only 26.7 kcal/mol. The highly active intermediate NH 3+ is stabilized by forming a very strong hydrogen bond of approximately 29.2 kcal/mol to the vanadyl oxygen. This stabilization mechanism is very similar to the low-barrier hydrogen bond in the transition state, or in an unstable intermediate state, which has been reported for some enzymatic reactions.

Original languageEnglish
Pages (from-to)12264-12266
Number of pages3
JournalJournal of Physical Chemistry B
Issue number33
Publication statusPublished - Aug 19 2004
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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