期刊
COMBUSTION AND FLAME
卷 158, 期 4, 页码 774-789出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.combustflame.2010.12.013
关键词
Ab initio calculations; Master equation; Chemical kinetics; Nitrogen chemistry; NNH; Thermal DeNO(x)
类别
资金
- US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]
- United States Department of Energy's National Nuclear Security Administration [DE-AC04-94A18500]
- Energinet.dk
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 DeNO(x), 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 + O-2, and NH2 + O-2 potential energy surfaces using methods previously developed by Miller, Klippenstein, Harding, and their co-workers. Their impact on Thermal DeNO(x) and the NNH mechanism for NO formation is investigated in detail. (C) 2011 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
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