The molecular origins of NO selectivity in the thermal reduction of NO x by NH 3

Donghai Sun, William F. Schneider, James Adams, Debasis Sengupta

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The potential energy surfaces of the reactions NH 2 + NO → products and NH 2 + O 2 → products were analyzed and the origin of the NO selectivity was attributed to the much greater stability of the initial H 2NNO adduct relative to H 2NOO radical with analysis of their electronic structures. NH 2 radicals generated in situ from NH 3 were many orders of magnitude more reactive towards NO than O 2. NH 2 radicals formed a strong bond with NO to produce H 2NNO. The key feature that underpinned thermal deNO x was the very slow reaction of NH 2 radical with N 2. The H 2NOO adduct was weakly bound, fragmentation abck to reactants competed very effectively with channels leading to NO and H 2O. The observations provided a different perspective on the selective catalytic reduction of NO x, with NH 3 or hydrocarbons.

Original languageEnglish (US)
Title of host publicationACS Division of Fuel Chemistry, Preprints
StatePublished - Mar 2004

ASJC Scopus subject areas

  • Energy(all)


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