The role of NNH in NO formation and control

被引：393

作者：

Klippenstein, Stephen J. ^{[2
]}

Harding, Lawrence B. ^{[2
]}

Glarborg, Peter ^{[1
]}

Miller, James A. ^{[3
]}

机构：

[1] Tech Univ Denmark, DTU Chem Engn, DK-2800 Lyngby, Denmark

[2] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA

[3] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA

来源：

COMBUSTION AND FLAME | 2011年 / 158卷 / 04期

基金：

美国能源部;

关键词：

Ab initio calculations; Master equation; Chemical kinetics; Nitrogen chemistry; NNH; Thermal DeNO(x); POTENTIAL-ENERGY SURFACE; PRODUCT BRANCHING RATIO; TRANSITION-STATE THEORY; MULTIREFERENCE PERTURBATION-THEORY; LASER-INDUCED FLUORESCENCE; WELL MASTER EQUATION; TOTAL RATE-CONSTANT; NH2+NO REACTION; NITRIC-OXIDE; ELECTRONIC-STRUCTURE;

D O I：

10.1016/j.combustflame.2010.12.013

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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.

引用

页码：774 / 789

页数：16

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