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

Yuka Kobayashi, Nobuo Tajima, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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
Volume108
Issue number33
DOIs
Publication statusPublished - Aug 19 2004
Externally publishedYes

Fingerprint

Selective catalytic reduction
Nitric oxide
nitric oxide
Ammonia
ammonia
Hydrogen
Hydrogen bonds
Nitric Oxide
Chemical activation
activation
hydrogen bonds
Vanadates
self consistent fields
Stabilization
Activation energy
stabilization
dissociation
Oxygen
activation energy
acids

All Science Journal Classification (ASJC) codes

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

Cite this

Selective catalytic reduction of nitric oxide by ammonia : The activation mechanism. / Kobayashi, Yuka; Tajima, Nobuo; Nakano, Haruyuki; Hirao, Kimihiko.

In: Journal of Physical Chemistry B, Vol. 108, No. 33, 19.08.2004, p. 12264-12266.

Research output: Contribution to journalArticle

Kobayashi, Yuka ; Tajima, Nobuo ; Nakano, Haruyuki ; Hirao, Kimihiko. / Selective catalytic reduction of nitric oxide by ammonia : The activation mechanism. In: Journal of Physical Chemistry B. 2004 ; Vol. 108, No. 33. pp. 12264-12266.
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