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Proceedings of the Combustion Institute 38 (2021) 2477–2485

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Characterizing ammonia and nitric oxide interaction

with outwardly propagating spherical flame method
Bowen Mei, Siyuan Ma, Xiaoyuan Zhang, Yuyang Li∗
Key Laboratory for Power Machinery and Engineering of MOE, School of Mechanical Engineering, Shanghai Jiao Tong
University, Shanghai 200240, PR China
Received 8 November 2019; accepted 24 July 2020
Available online 25 September 2020

Abstract

With the growing attention on ammonia (NH3 ) combustion, understanding NH3 and nitric oxide (NO)
interaction at temperatures higher than DeNOx temperature region or even flame temperature becomes a new
research need. In this work, the outwardly propagation spherical flame method was used to investigate the
laminar flame propagation of NH3 /NO/N2 mixtures and constrain the uncertainties of the specific kinetics.
The present experiments were conducted at initial pressure of 1 atm, temperature of 298 K and equivalence
ratios from 1.1 to 1.9. A kinetic model of NH3 /NO combustion was updated from our previous work. Com-
pared with several previous models, the present model can reasonably reproduce the laminar burning velocity
data measured in this work and speciation data in literature. Based on model analyses, the interaction of NH3
and NO was thoroughly investigated. As both the oxidizer and a carrier of nitrogen element, NO frequently
reacts with different decomposition products of NH3 including NH2 , NH and NNH, and converts nitrogen
element to the final product N2 . It is found that the laminar burning velocity experiment of NH3 /NO/N2 mix-
tures using the outwardly propagating spherical flame method can provide highly sensitive validation targets
for the kinetics in NH3 and NO interaction.
© 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Keywords: Ammonia; Nitric oxide; Outwardly propagating spherical flame; Laminar burning velocity; Kinetic model

1. Introduction 1450 K [1]. Kinetic models were developed to de-

Selective non-catalytic reduction approach has
been widely applied in flue gas DeNOx [1]. It in-
troduces ammonia (NH3 )-based reagents like NH3
and urea to reduce combustion-emitted nitroge-
nous oxides (NOx, mainly nitric oxide - NO) to
N2 and H2 O at temperatures between 1120 K and
∗ Corresponding author.
E-mail address: yuygli@sjtu.edu.cn (Y. Li).
scribe and predict this process [2–4], which re-
quires deep understanding of interaction between
NH3 and NO which is mainly through reactions
of amidogen radicals like NH2 and NH with NO
[1]. Thus NH3 and NO interaction below 1500 K
has attracted intensive interest from the combus-
tion community for decades [2,5,6]. In recent years,
NH3 has also attracted more and more attentions
as a carbon-free fuel with zero greenhouse gas
emissions [7,8]. The combustion circumstances will
make the NH3 and NO interaction happen at much

https://doi.org/10.1016/j.proci.2020.07.133
1540-7489 © 2020 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
2478 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485
high temperatures. Particularly, under NH3 com-
bustion enhancement conditions, such as hydrogen
addition [9,10] and oxygen enrichment [7,11], the
temperature can reach more than 2000 K. There-
fore, understanding NH3 and NO interaction un-
der high temperature conditions becomes a new re-
search need for the combustion community.
Though many previous studies have been dedi-
cated on the interaction between NH3 and NO [12–
18], most of the experiments focused on the low
and intermediate temperature regions concerning
on the thermal DeNOx temperature window [3].
For example, Votsmeier et al. [17] measured the
branching ratios of NH2 +NO→products reaction
in a shock tube study of NH3 and NO diluted in
argon with laser photolytic generation of NH2 in
the temperature range of 1340-1670 K. To the best
of our knowledge, only Vandooren et al. [19] per-
formed a measurement of the flame structure of
a low-pressure premixed NH3 /NO/Ar flat flame
up to 2100 K. The results showed that NH2 +NO
is inclined to form N2 +H+OH rather than
N2 +H2 O.
Laminar burning velocity (LBV) is a funda-
mental property of a combustible mixture and
has also been widely applied to validate kinetic
models [20]. In particular, outwardly propagating
spherical flame method has been a well-established
method to obtain accurate LBV [20,21]. Up to now,
there are limited researches on the measurements
of LBVs of NH3 /NO mixtures. In 1953, Parker
and Wolfhard [22] measured the LBVs of NH3
with NO and NO2 as oxidizers using the Bunsen
cone method. In 1964, Andrews and Gray [23] mea-
sured the spherical flame speeds of NH3 /NO mix-
ture in terms of the burned gas. In 1995, Checkel
et al. [24] investigated the laminar flame prop-
agation of NH3 /NO mixtures at 1 atm using a
constant-volume cylindrical cell with both diame-
ter and length equal to 114 mm. The LBVs were es-
timated from the pressure history until the pressure
exceeded 175% of the initial pressure, which indi-
cates that the flame radius exceeded 55 mm. It is
noticed that their selected flame radius largely ex-
ceeds the suggested radius beyond which the wall
confinement effect on the spherical flame propaga-
tion will not be negligible [25]. Furthermore, as the
LBVs were determined from the pressure history,
effects of flame stretch [26] and possible presence
of flame front cellular instabilities, which could
substantially increase the flame propagation, were
overlooked [21]. As a result, their data could hardly
avoid large uncertainties and were rarely used for
the validation of kinetic models concerning NH3
and NO interaction.
In this work, LBVs of NH3 /(50%NO/50%N2 )
mixtures were measured at 1 atm and various equiv-
alence ratios (φ) in a constant-volume cylindrical
combustion vessel. Here N2 is used as the dilu-
ent gas to mimic practical combustion conditions
where air or oxygen-enriched air are used. A kinetic
model for NH3 /NO combustion was updated from
our recently reported model for NH3 /O2 combus-
tion [11]. Based on the modeling analyses, key reac-
tions for the interaction of NH3 and NO are ana-
lyzed. On the other hand, the validation capacity of
the outwardly propagating spherical flame method
is also compared with other validation method for
high temperature kinetics. Extended validation is
also conducted to examine the performance of the
model developed in this work in the DeNOx tem-
perature region.
2. Experimental method
The laminar flame propagation of NH3 /NO/N2
mixtures was measured using the outwardly prop-
agating spherical flame method in the constant-
volume cylindrical combustion vessel at Shanghai
Jiao Tong University. Detailed description of this
apparatus has been introduced elsewhere [27]. In
brief, the apparatus mainly consists of a cylindri-
cal combustion vessel, a premixing vessel, a spark
ignition system, a gas inlet system and a schlieren
system. The cylindrical combustion vessel has an
inner diameter of 150 mm and inner length of
152 mm with an optical access of 75 mm diam-
eter. To reduce the influence of NH3 absorption
on metal surface, the method applied in previous
shock tube experiments [28,29] of NH3 is adopted.
Before NH3 is fed into the combustion vessel, com-
bustible mixtures are prepared in the premixing
vessel using partial pressure method. The volume
of the premixing vessel (9.06 L) is approximately
3 times larger than that of the combustion vessel.
So the combustion vessel can be filled several times
with identical mixtures from the premixing vessel.
A high speed camera operated at 12,000 frames/s
with spatial resolution set at 480 × 480 pixels to
map a 75 × 75 mm2 is used to record the laminar
flame propagation. The data processing method ap-
plied in this work has been introduced in our previ-
ous work [27]. The flame radius with the range from
10 mm to 23 mm is selected to eliminate the ignition
and confinement effects [25,30,31] as mentioned in
Section 1. The uncertainty evaluation method is
referred to our previous work [11,27] and can be
found in the Supplemental Material.
In this work, NH3 (purity 99.9999%), NO (pu-
rity 99.5%) and N2 (purity 99.999%) were provided
by Air Liquide (China) Holding Co., Ltd. The
LBV measurements were performed at atmospheric
pressure, 298 K and φ = 1.1–1.9. Based on previ-
ous studies [7,32,33] that N2 is the final product
of NH3 combustion rather than NOx considering
the Gibbs free energy of combustion products, the
equivalence ratio of NH3 /(50%NO/50%N2 ) mix-
tures was calculated with the following reaction,
4NH3 + 6(NO + N2 ) = 6H2 O + 11N2 (1)
 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485
Table 1
Updated reactions in the present model and their rate constant in the form of k=ATn exp(-Ea /RT). The units are K, s−1 ,
cm3 and cal/mol.
Reactions A n
NH+OH=HNO+H 3.2 × 1014
HNO+H = H2 +NO 9.0 × 1011
HNO+OH=NO+H2 O 1.2 × 109
NH2 +NO=NNH+OH 2.3 × 1010
NNH=N2 +H 3.3 × 108
3. Kinetic modeling
In this work, a kinetic model for NH3 /NO com-
bustion was developed from our previous model
for NH3 /O2 combustion [11] with rate constants
of some key reactions updated. As introduced in
our previous work [11], the base H2 mechanism
and NH3 mechanism are adopted from the work
of Hashemi et al. [34] and Shrestha et al. [35],
respectively. Besides, four termolecular reactions
which are important for the H2 LBV predictions
[36] were incorporated. For NH+OH=HNO+H
(R1), the rate constant without temperature de-
pendency which was first provided in the work
of Miller and Bowman [2] and also used in the
work of Duynslaegher et al. [37] was adopted in
our previous model [11]. In the present model,
the rate constant of this reaction is taken from
calculation study of Klippenstein et al. [38] with
ab initio transition state theory, which is also
adopted in the work of Glarborg et al. [3]. For
HNO+H = H2 +NO (R2), the rate constant which
was first provided in GRI Mech 3.0 [39] and used
by Okafor et al. [40] is adopted in the present
model. For HNO+OH=NO+H2 O (R3), our pre-
vious model adopted the rate constant without
temperature dependency from the work of Miller
and Bowman [2]. In the present model, the rate
constant calculated by Nguyen et al. [41] using
the UMP2 and UQCISD methods is adopted for
this reaction. For NH2 +NO=NNH+OH (R4), the
model of Shrestha et al. [35] adopted the rate con-
stant reported by Miller and Glarborg [6] and mul-
tiplied it by a factor of 1.65, which was also used
in our previous model [11]. In the present model,
the original rate constant of R4 reported by Miller
and Glarborg [6] was adopted. For NNH=N2 +H
(R5), the rate constant calculated by Koizumi et al.
[42] was adopted. Table 1 lists the updated reactions
in this work.
In this work, the simulation of LBVs was per-
formed with the Premixed Laminar Flame-Speed
Calculation module of the Chemkin Pro-software
[43]. All the simulations are converged to a grid-
independent solution and the Soret effect is consid-
ered. The validation of the present model against
previous LBV measurements of NH3 /air mixtures
[11,32,33,44–47] is shown in Fig. 1. As can be seen,
the present model can reasonably capture the LBVs
of NH3 /air mixtures, especially under lean to stoi-
2479
Ea Ref.
−0.376 −46 [38]
0.720 660 [39]
1.189 334 [41]
0.425 −814 [6]
0 0 [42]
chiometric conditions. The simulation of adiabatic
flame temperature (Tad ) was performed with the
Chemical and Phase Equilibrium module. The sim-
ulation of flow reactor oxidation was performed
with the Close Homogeneous Batch Reactor mod-
ule. The reaction mechanism, thermodynamic data
and transport data files of the present model can be
found in the Supplemental Material.
4. Results and discussion
4.1. Measured and simulated results of
NH3 /(50%NO/50%N2 ) mixtures
The measured LBVs of NH3 /(50%NO/50%N2 )
mixtures at Pu = 1 atm and Tu = 298 K are shown
in Fig. 2. Unlike the NH3 /air flames [11] and
most hydrocarbon flames [20,27] with peak LBV
at around φ = 1.1, the measured peak LBV of
NH3 /(50%NO/50%N2 ) mixtures is around φ = 1.5.
The peak LBV value is 20.9 cm/s. The simulated
results using GRI Mech 3.0 [39], Tian model
[48], Mathieu model [29], Nakamura model [49],
Shrestha model [35], Glarborg model [3], Okafor
model [40] and the present model are also plotted
in Fig. 2. Among the eight models, Okafor model
has the highest predicted LBVs at φ = 1.1–1.7 with
the peak value of 25.3 cm/s, while Shrestha model
has the highest predicted LBVs at φ < 1.1 or φ
> 1.7. On the other hand, GRI Mech 3.0 has the
lowest predicted LBVs with the peak value lower
than 7.5 cm/s. The predicted LBVs of Nakamura
model, Tian model and Mathieu model are also
generally lower than the measured results under
the investigated conditions. Furthermore, the pre-
dicted results of Glarborg model intersects with ex-
perimental results at around φ = 1.3. As seen from
Fig. 2, the present model can generally capture the
measured results with consideration of experimen-
tal uncertainties at φ > 1.2 and predict a slightly
higher LBVs at φ ≤ 1.2. Unlike the predicted re-
sults of NH3 /air mixtures [11] using these models
in which the predicted peak LBV positions are al-
most the same, the predicted peak LBV positions
of NH3 /(50%NO/50%N2 ) mixtures by these mod-
els distribute in the region over φ = 1.1–1.4.
Markstein length is an important combustion
parameter which can be measured using outwardly
propagating spherical flame. According to Bradley
2480 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485

Fig. 1. Validation of the present model against previous LBV data of NH3 /air mixtures at Pu = 1 atm and Tu = 298 K.
Symbols denote the measured results in previous work [11,32,33,44–47], while lines denote the simulated results of the
present model and previous models [3,29,35,39,40,48,49].

Fig. 2. LBVs of NH3 /(50%NO/50%N2 ) mixtures at Pu = 1 atm and Tu = 298 K. Symbols denote the measured results in
this work, while lines denote the simulated results of present model and previous models [3,29,35,39,40,48,49].

et al. [50], a smaller Markstein length indicates both

a smaller influence of flame stretch rate on burn-
ing velocity and an earlier onset of instabilities.
Figure 3 shows the measured Markstein lengths
of NH3 /(50%NO/50%N2 ) flames at Pu = 1 atm and
Tu = 298 K. As can be seen in Fig. 3, the measured
Markstein length increases as φ increases and re-
mains positive as φ = 1.1–1.9. The trend is similar
to that of the NH3 /O2 /N2 [11,47], H2 /air [51] and
CH4 /air [52] flames since the fuel is the light com-
ponent in the mixture.

4.2. Analyses of NH3 and NO interaction

To understand the interaction between NH3 and Fig. 3. Measured Markstein lengths of
NH3 /(50%NO/50%N2 ) flames at Pu = 1 atm and
NO in this work, the rate of production (ROP)
Tu = 298 K.
analysis was performed at φ = 1.4 which is the peak
 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485
Fig. 4. Main reaction network in NH3 /(50%NO/50%N2 ) flame at Pu = 1 atm, Tu = 298 K and φ = 1.4. For each pathway,
the percentage is the ratio of its reaction flux to the reaction flux from the reactant, while the arrow thickness denotes the
ratio of its reaction flux to the total reaction flux from NH3 .
position of the predicted LBVs to reveal the key re-
action pathways in the NH3 and NO reaction sys-
tem. Figure 4 shows the main reaction network de-
rived from the ROP analysis. In brief, NH3 is al-
most totally consumed through H-abstraction re-
actions by H and OH. The produced NH2 rad-
ical mainly reacts with NO to form NNH+OH,
while the minor NH2 consumption pathways re-
act include reaction with NO to produce N2 +H2 O
and H-abstraction reaction by H or OH to produce
NH radical. Then NNH can quickly decompose to
N2 +H. NNH can also react with NO to produce
N2 and HNO. Furthermore, NH radical can also
react with NO and eventually produce N2 via N2 O.
As seen from Fig. 4, the main decomposition path-
way of NH3 is NH3 →NH2 →NNH→N2 . Based on
above discussion, strong interaction between NH3
and NO can be found in NH3 /NO/N2 flames. Since
NO plays important roles as both the oxidizer and a
carrier of nitrogen element, it frequently reacts with
different decomposition products of NH3 , such as
NH2 , NH and NNH, and converts nitrogen ele-
ment to the final product N2 .
The sensitivity analysis of LBV was also per-
formed to verify the interaction between NH3
and NO. Figure 5 shows the sensitivity anal-
ysis results at φ = 1.4. As expected, the most
sensitive reaction is NH2 +NO=NNH+OH
(R4). This reaction, forming NNH and OH
radicals, plays the most important role in the
chain-branching process of NH3 /NO/N2 flames.
NNH=N2 +H (R5) is also very important to the
flame propagation since it is the most important
chain-propagation reaction. On the contrary,
another two reactions between nitrogenous rad-
2481
icals and NO, i.e. NNH+NO=N2 +HNO (R6)
and NH2 +NO=N2 +H2 O (R7), have the largest
negative sensitivity coefficients on the flame prop-
agation of NH3 /(50%NO/50%N2 ) mixtures. For
NNH+NO=N2 +HNO, it converts NNH to HNO
which subsequently suffers a chain-termination
pathway with H to produce H2 and NO. For
NH2 +NO=N2 +H2 O, it is a chain termination
reaction that directly removes NH2 radical and
reduces NO to N2 . Figure S1 in the Supplemental
Material shows that in NH2 +NO reactions (R4
and R7), R7 is the minor one at typical flame tem-
peratures, which explains its much lower absolute
sensitivity coefficient than R4. It can be concluded
that the four most sensitive reactions (R4-R7) are
directly or indirectly involved in the interaction
between NH3 and NO.
4.3. Comparison of validation experiments for
NH3 and NO interaction at high temperature
As seen from Fig. 5, due to the absence of
O2 , the most sensitive reaction in the NH3 /NO/N2
flame is R4, instead of H + O2 =O+OH which is
the most important chain-branching pathway in
NH3 /O2 /N2 [11] and hydrocarbon/air [20] flames.
Since the sensitivity coefficient of this reaction al-
ready reaches 1.1, it will be very interesting to see
how sensitive the modeling results could be to this
reaction. Here the adopted rate constant of R4 in
the present model is adjusted by ±15% which is the
estimated uncertainty of H + O2 =O+OH [53]. It
should be noted that ±15% is an extremely small
uncertainty for a combustion reaction and the real
uncertainty of R4 could be several times larger than
2482 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485

Fig. 5. Sensitivity analysis of LBV at Pu = 1 atm, Tu = 298 K and φ = 1.4.

Fig. 6. Comparison of simulated results by the present model (solid line) and the present model with the adopted rate
constant of R4 increased by 15% (dash line) or decreased by 15% (dash dot line). Symbol denotes the experimental data
measured in this work.

this value. As shown in Fig. 6, the simulation result
is very susceptible to the small variation of R4. The
predicted peak LBV value varies from −14.5% to
+12.1% when the rate constant of R4 was adjusted
from −15% to +15%. Figure 6 also shows that the
adjustment of R4 rate constant by ±15% makes
the predicted LBV greatly exceed the experimen-
tal uncertainties. The same method was also used
to investigate the influence of R5 and the results
are plotted in Fig. S2 in the Supplemental Material.
As a result, the simulated LBVs show great depen-
dency on important reactions in NH3 and NO in-
teraction which can hardly be validated in air cir-
cumstance. So the LBV experiment of NH3 /NO/N2
mixtures using the outwardly propagating spherical
flame method can provide highly sensitive valida-
tion targets for the kinetics in NH3 and NO inter-
action.
Here raises another question, that is, are these
highly sensitive validation targets only from the re-
action system itself or the validation method also
matters? In order to answer this question, the flame
structure measurement of a low-pressure premixed
NH3 /NO/Ar flat flame by Vandooren et al. [19] is
selected for comparison. As seen from Fig. 7, the
present model can reasonably predict the measured
mole fraction profiles of reactants (NH3 and NO),
inert gas (Ar), major products (N2 , H2 O and H2 )
and intermediates (N2 O and NH2 ). A same strategy
to the LBV simulation is also adopted to the flame
 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485
Fig. 7. Comparison of simulated results by the present
model (solid line) and the present model with the present
rate constant of R4 increased by 15% (dash line) or de-
creased by 15% (dash dot line). Symbols denote the ex-
perimental data measured by Vandooren et al. [19].
structure simulation by adjusting the rate constant
of R4 by ±15%. As shown in Fig. 7, the mole frac-
tion variations of most flame species are very lim-
ited, while intermediates like N2 O and NH2 shows
slightly more perceptible variations compared with
major species, e.g. from −7% to +6%. It is rec-
ognized that in flame structure measurements, the
uncertainties of measured mole fractions are usu-
ally greater than 10% for major species and 20% or
even 50% for intermediates. Thus the flame struc-
ture data are much less sensitive to the NH3 /NO/N2
reaction system.
4.4. Extended validation toward DeNOx
temperature region
In order to examine the model performance
under lower temperature conditions, a previous
NO doped NH3 oxidation experiment in a quartz
flow reactor reported by Vilas and Glarborg
[54] is simulated. The inlet concentrations are
NH3 1000±100 ppm, O2 40±1.2%, NO 25, 50 and
2483
Fig. 8. Comparison of the simulated results with a pre-
vious NO doped NH3 oxidation experiment in a quartz
flow reactor [54]. Symbols denote the experimental data
in literature, while solid and dash lines denote the simu-
lated results using the present model and Glarborg model
[3].
100 ppm, trace H2 O and N2 for balance with the
residence time equals to 48.7/T (K). Figure 8 shows
the comparison of the simulated results by the
present model and Glarborg model with the experi-
mental data. As can be seen, the present model and
Glarborg model show similar performances on the
measured NO mole fraction profile and can both
reasonably capture the trends of experimental data
under different initial NO concentrations.
5. Conclusions
The LBVs and Markstein lengths of
NH3 /(50%NO/50%N2 ) mixtures were measured
in a high-pressure constant-volume cylindrical
combustion vessel at 298 K, 1 atm and φ = 1.1–
1.9. Unlike the NH3 /air flames and most hy-
drocarbon flames, the peak LBV position of
NH3 /(50%NO/50%N2 ) flames is around φ = 1.5.
The measured peak LBV value is 20.9 cm/s. Sim-
ilar to NH3 /O2 /N2 , H2 /air and CH4 /air flames,
the measured Markstein length increases as φ
increases and remains positive over φ = 1.1–1.9.
A kinetic model of ammonia combustion con-
sisting of 38 species and 265 reactions is updated
from our previous work. The present model can
reasonably reproduce the LBV data in this work
and speciation data in literature. Based on the
model analyses, it can be concluded that the
NH3 /(50%NO/50%N2 ) flame shows a strong NH3
and NO interaction. Its flame propagation is most
sensitive to NH2 +NO=NNH+OH since this
reaction is the most important chain-branching
reaction. NH3 is mainly converted to N2 through
the NH3 →NH2 →NNH→N2 pathway. Com-
pared with previous flame speciation experiment,
the measured LBVs with outwardly propagating
2484 B. Mei, S. Ma, X. Zhang et al. / Proceedings of the Combustion Institute 38 (2021) 2477–2485
spherical flame method can provide more sensitive
validation targets for the kinetics in NH3 and
NO interaction, and therefore are helpful for the
constraints of the model uncertainty.
Declaration of Competing Interest
None.
Acknowledgments
The research was supported by National Key
R&D Program of China (2017YFE0123100) and
National Natural Science Foundation of China
(51761135111,91841301,U1832171).
Supplementary materials
Supplementary material associated with this ar-
ticle can be found, in the online version, at doi:10.
1016/j.proci.2020.07.133.
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