Publication: Research - peer-review › Journal article – Annual report year: 2011
One of the remaining issues in our understanding of nitrogen chemistry in combustion is the chemistry of NNH. This species is known as a key intermediate in Thermal DeNOx, where NH3 is used as a reducing agent for selective non-catalytic reduction of NO. In addition, NNH has been proposed to facilitate formation of NO from thermal fixation of molecular nitrogen through the so-called NNH mechanism. The importance of NNH for formation and reduction of NO depends on its thermal stability and its major consumption channels. In the present work, we study reactions on the NNH+O, NNH+O2, and NH2+O2 potential energy surfaces using methods previously developed by Miller, Klippenstein, Harding, and their co-workers. Their impact on Thermal DeNOx and the NNH mechanism for NO formation is investigated in detail.
|Journal||Combustion and Flame|
|State||Published - 2011|
|Citations||Web of Science® Times Cited: 35|
- Ab initio calculations, Nitrogen chemistry, Chemical kinetics, Thermal DeNOx, NNH, Master equation
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