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

Donghai Sun, W. F. Schneider, James Adams

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


Potential energy surfaces of the NH 2 + NO and NH 2 + O 2 reactions were contrasted in parallel using density functional theory to determine origins of this remarkable selectivity. The key feature distinguishing the two reactions was the much stronger adduct formed between NH 2 and NO than with O 2. The origin of such discrimination in thermal deNO x, which provide useful insights into the mechanistic attributes of an effective heterogeneous NO x SCR system, was explained with the electronic structures of the two adducts. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

Original languageEnglish (US)
Title of host publicationACS National Meeting Book of Abstracts
StatePublished - 2004
Event227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States
Duration: Mar 28 2004Apr 1 2004


Other227th ACS National Meeting Abstracts of Papers
Country/TerritoryUnited States
CityAnaheim, CA.

ASJC Scopus subject areas

  • Chemistry(all)


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