Chemical Engineering Science 59 (2004) 5277 – 5282

www.elsevier.com/locate/ces

From a fixed bed Ag–alumina catalyst to a modified reactor design: how to

enhance the crucial heterogeneous–homogeneous reactions in HC-SCR
K. Arvea,∗ , E.A. Popovb, c , M. Rönnholma , F. Klingstedta , J. Elorantab , K. Eränena ,
D. Yu. Murzina
a Laboratory of Industrial Chemistry, Process Chemistry Centre, Åbo Akademi University, Biskopsgatan 8, 20500 Turku/Åbo, Finland
b Department of Chemistry, University of Jyväskylä, Survontie 9, 40500 Jyväskylä, Finland
c On leave from Institute of Energy Problems of Chemical Physics, Chernogolovka, Russia

Received 27 February 2004

Available online 28 October 2004

Abstract
A highly active Ag/alumina catalyst for continuous reduction of NO to nitrogen with n-octane under lean conditions was prepared. It
was observed in the reactor set-up experiments for optimization of the converter, that surface generated gas phase species are crucial for
obtaining high conversion. EPR and matrix isolated FTIR studies at low temperature (10–18 K) were performed for identification of the
radicals. Experimental data, observed at steady state conditions in the temperature range 300–550 ◦ C, was used to produce an artificial
neural network model of the catalytic converter with four catalyst beds.
䉷 2004 Elsevier Ltd. All rights reserved.

Keywords: HC-SCR; Ag/alumina; Catalysis; Design; Reactor

1. Introduction of NOx using hydrocarbons. Earlier it has been shown

The worldwide concern about the increased carbon diox-
ide emissions from traffic has resulted in the development
of new, more fuel efficient vehicles. Lean burn engines, run-
ning on diesel or gasoline, operate under large excess of
oxygen, which result in lower fuel consumption and thus
the amount of CO2 emitted is also decreased. However, be-
cause of the highly oxidising conditions, reduction of nitro-
gen oxides (NOx ) is not possible with ordinary three way
catalysts (TWC) designed to work at stoichiometric condi-
tions. Therefore, selective catalytic reduction by hydrocar-
bons (HC-SCR) has attracted much attention as a potential
method to reduce NOx emissions.
In this paper, we have investigated the application of
a silver–alumina catalyst for selective catalytic reduction
∗ Corresponding author. Tel.: +358 2 215 4431; fax: +358 2 215 4479.
E-mail addresses: karve@abo.fi (K. Arve), eloranta@jyu.fi
(J. Eloranta).
0009-2509/$ - see front matter 䉷 2004 Elsevier Ltd. All rights reserved.
doi:10.1016/j.ces.2004.08.036
(Eränen et al., 2000; Hoost et al., 1997; Jen, 1998; Kung and
Kung, 2000; Martínez-Arias et al., 2000; Miyadera, 1993;
Shimizu et al., 2001) that Ag/alumina exhibits high and
stable reduction of NOx to N2 with various hydrocarbons.
The drawback, however, is the simultaneous formation of
CO as well as the poor low temperature activity of the cat-
alyst. Especially, the insufficient low temperature activity is
a significant disadvantage, as a large part of the emissions
will be emitted during cold starts and idling periods. Eränen
et al. (2003) showed that placing a commercial oxidation
catalyst behind the Ag/alumina bed could fully treat the
problem with CO production. They also observed a dramatic
change in the NOx to N2 activity over the catalytic system,
depending on the distance between the Ag/alumina and the
oxidation catalyst. When the two catalysts were mixed or
placed directly after each other, the overall conversion was
much lower than in the case where the distance between
the beds was gradually extended up to 33 mm. This proves
that the reduction of NOx is not purely a heterogeneous cat-
alytic surface reaction, but a combination of heterogeneous
5278 K. Arve et al. / Chemical Engineering Science 59 (2004) 5277 – 5282
surface reactions and homogeneous gas phase reactions.
Cavani and Trifiro (1999) have shown, that heterogeneous
surfaces can generate free radicals with further desorption
of them into the gas phase. In addition, Klingstedt et al.
(2004) have earlier shown that by dividing the catalyst bed
in four layers instead of one single bed a higher overall con-
version of NOx was achieved and moreover, the conversion
increased in the low temperature region.
For homogeneous reactions, in particular radical reac-
tions, the size and shape of the reactor are of crucial impor-
tance. For example, residence time controls the formation
of the critical concentration of radicals for the reaction to
occur, or ensures that the concentration of radicals cannot
reach the critical level leading to explosion. Therefore, it is
necessary to understand how different species on the cata-
lyst surface and in the gas phase are involved in the reaction
pathway and for this purpose kinetic data is essential. How-
ever, before any accurate kinetic modelling can be done,
identification of the intermediates, by-products and possible
spectators is needed. Experimental detection of free radicals
formed in heterogeneous processes cannot be done only with
surface sensitive methods, but should be applied together
with some specific procedures, for instance matrix isola-
tion of radicals, combined with IR and EPR spectroscopy,
photoelectron spectroscopy, multiphoton or resonance ioni-
sation methods (Andrews and Moskovits, 1989; Eloranta et
al., 1998). After the identification of the radicals it is possi-
ble to apply rigorous kinetic modelling to optimise the re-
actor design. Alternatively, neural network models, which
are flexible mathematical tools helping in predicting dif-
ferent behaviours in processes and the interaction between
multiple variables can be applied. Rönnholm et al. (2003)
have reported a trained neural network model over a single
bed Ag/alumina catalyst at different temperatures. The pre-
sented model predicted the reactor concept when a simple
model was applied, but a complex model resulted in over-
fitting. This study presents a neural network model trained
for the optimal four bed reactor concept. Improved conver-
sion values due to more complete gas phase reactions are
implemented as output data for the neural network model.
2. Experimental
2.1. Catalyst preparation
An alumina supported silver catalyst was prepared by im-
pregnation (24 h) of a commercial (LaRoche) alumina sup-
port (< 250
m), which is a mixture of
, ,  and pseudo-
 phases (289 m2 /g), with aqueous silver nitrate solution
(0.022 M, pH ≈ 5) of high purity (J.T. Baker). After impreg-
nation the catalyst was filtered and dried for 24 h at room
temperature. Thereafter, the catalyst was dried 3 h at 100 ◦ C
and calcination was carried out for 3 h at 550 ◦ C in air. Sil-
ver content, 1.91 wt%, was analysed with XRF technique
(XRF: X-MET 880, Outokumpu electronics) by measuring
silver content in the precursor solution prior and after the
impregnation.
2.2. Activity tests
The crushed and sieved Ag/alumina (0.4 g, 250–500
m)
catalyst either as a single bed or divided into four layers,
was tested in a fixed bed quartz reactor inserted in an oven
equipped with a temperature controller. A temperature range
of 150–600 ◦ C with sampling at steady state conditions with
GHSV = 60 000 h−1 and total flow rate of 550 ml/min was
used in activity tests. The gas mixture consisted of 500 ppm
NO, 375 ppm octane, 6 vol% O2 , 10 vol% CO2 , 350 ppm
CO, 12 vol% H2 O and He as balance. All the gases were of
high purity (AGA) and were introduced into the reactor by
means of mass flow controllers (Brooks 5850). The addition
of octane took place using a syringe pump (CMA 102/Mi-
crodialysis). Oxygen was fed separately into the reactor to
avoid oxidation of NO before the catalyst bed. The efflu-
ent gas was analysed by a chemiluminescence NOx -analyser
(API model 200AH) and a GC (HP 6890 series) equipped
with a GS Q column, a GS Molesieve column (J&W Scien-
tific) and FI as well as TC detectors. High purity calibration
gases (AGA) were used for calibration of the NOx -analyser
and the gas chromatograph.
Special experiments were carried out to ensure that the
kinetics is measured in the absence of external and internal
diffusion limitations. The impact of internal mass-transfer
resistance over the Ag/alumina was tested using particle
sizes of 1.0–1.41 mm, 0.250–0.500 mm and 0.09–0.180 mm
with equal mass of catalyst. The external mass transfer was
verified using three different lengths of the Ag/alumina bed:
0.35, 0.7 and 1.05 cm and keeping the gas flow/catalyst
volume ratio constant. The results confirmed that there are
no internal and external mass transfer limitations over the
Ag/alumina catalyst.
2.3. EPR and FTIR experiments
For EPR measurements two bulbs containing: (a)
1000 ppm NO, 750 ppm n-octane in Ar and (b) 60 000 ppm
O2 in Ar were prepared. The size of the bulbs was 1 dm3
and the total pressure was 1000 mbar. The mixtures were led
in separate lines to the reactor inlet, where they were mixed
and thus the concentrations were 500 ppm NO, 375 ppm
C8 H18 and 30 000 O2 . The temperature of the catalyst was
350 ◦ C and flow rate of 2 Torr/min was fixed by pressure
controllers (MKS Baratron Capacitance Manometers, type
622). The deposition time was 15 min resulting in a total
deposition of 30 Torr. Behind the catalyst bed the effluent
gas was trapped immediately in the growing argon matrix at
18 K and the spectrum was scanned using EPR spectrome-
ter (Bruker ESP-380). After this the matrix was annealed to
34 K and re-scanned. A reference run without the catalyst
was measured using the same temperature and gas mixtures.
 K. Arve et al. / Chemical Engineering Science 59 (2004) 5277 – 5282
For FTIR experiments two gas mixtures: (a) 1500 ppm
C8 H18 , 12 vol% O2 and Ar as balance and (b) 2000 ppm
NO and Ar as balance were prepared. The total pressure
in the glass bulbs was 1000 mbar. The gas mixtures were
led in separate lines to the reactor inlet, where they were
mixed. Flow rates were fixed to 1 Torr/min according to the
method described for EPR. The total amount of deposition
was 50 Torr and the effluent was trapped immediately be-
hind the catalyst in the growing argon matrix at 10 K in
the cryostat (Displex DE-202S (10 K)). After the deposition
the spectra were recorded using FTIR spectrometer (Nicolet
Magna-IR 760 ESP). The spectra were scanned using cata-
lyst temperatures 250 and 400 ◦ C during the deposition and
following gas mixtures: octane + O2 , NO + O2 and octane +
O2 + NO. A background spectrum was scanned before each
experiment.
2.4. Activity tests for neural network modelling
To apply a neural network model on the system, sepa-
rate activity tests were performed applying the four beds
reactor concept in the temperature range 300–550 ◦ C with
50 ◦ C steps. In these experiments data points were obtained
in (1) series including variations of either nitrogen monox-
ide or octane concentration and keeping the concentration
of O2 constant and (2) by changing the C8 H18 /NO concen-
trations pair-wise and keeping the O2 concentration con-
stant and (3) keeping both NO and C8 H18 at a constant
level and varying the incoming O2 concentration. Following
gas concentrations were applied: 375–500–1000 ppm NO,
134–187.5–375–500–750 ppm C8 H18 and 1–12 vol% O2 .
2.5. Neural network modelling
The results obtained from the concentration variation ex-
periments were investigated using a neural network model.
Training and testing of the networks were performed by
means of the NNDT software (Saxén and Saxén, 1995), us-
ing the Marquardt algorithm and cross validation. The ex-
periments were divided into one group with 83 experiments
and 4 outputs for the training and another group with for the
testing with 8 experiments and 4 outputs.
The input and output nodes had linear activation func-
tions, whereas sigmoids from 0 to 1 were used for the hidden
nodes. All input and output data were scaled to the interval
[0,1] and all the weights were initialized by a random gen-
erator before starting the training of the network. The inputs
were temperature, NOin , octanein and O2 and the outputs
were N2 out , COout , O2 out and CO2 out .
3. Results and discussion
3.1. Activity tests
Table 1 depicts the activity pattern recorded over the
Ag/alumina catalyst placed in the reactor tube as a single bed
5279
Table 1
The NOx to N2 activity over a single bed Ag/alumina catalyst vs. 4-layer
bed
Temp. NOx to N2 conversion (%)
(◦ C)
Single bed 4-layer
150 0 4.1
200 0 3.4
250 0 4.9
300 6.5 36.4
350 33.3 72.3
400 62.3 92.0
450 72.2 91.7
500 74.5 78.1
550 66.0 60.7
600 46.2 40.3
vs. catalyst divided in four beds (1.5 cm between the beds),
keeping the total amount of the catalyst constant. With the
single bed arrangement an overall conversion of 60% was
reached in the temperature range 150–600 ◦ C. However, the
visible NOx to N2 reduction begins first at 350 ◦ C, where the
conversion is approximately 35%. When the activity pattern
was recorded over the same catalyst, divided in four layers,
thus enabling the gas phase reactions, a clear difference in
activity patterns was observed (Table 1). With this modifica-
tion of the reactor system the activity was undisputable im-
proved. The conversion started at lower temperature and in
addition the conversion increased in the temperature range
300–550 ◦ C.
From the results it can be concluded that the overall con-
version rate over the catalyst is strongly dependent on the
residence time behind the catalyst bed. Moreover, the results
from a reference run done with an empty reactor showing
zero activity in terms of NOx to N2 conversion prove, that
the HC-SCR over a Ag/alumina catalyst using n-octane as a
reducing agent is initiated on the catalyst surface and con-
tinues in the gas phase forming molecular nitrogen.
3.2. EPR and FTIR
The first intensity spectrum of EPR was obtained from
the matrix formed when NO, octane and oxygen where
fed through the Ag/alumina catalyst at 350 ◦ C and trapped
in the argon matrix at 18 K. Characteristic for the spectra
were triplets, which most probably mean that they belong to
species, containing N nucleus. The main component trapped
in the matrix at 18 K was identified as NO2 . The identifica-
tion of NO2 is based on a reference run without the catalyst.
NO2 trapped in argon matrix at 18 K has pronounced broad-
ening and anisotropy. Line-shape simulation of the experi-
mental spectrum has confirmed its assignment as randomly
oriented NO2 . The best fit was obtained by choosing the
principal values of g- and A-tensors (1.991, 2.0025, 2.0052)
and (45.5, 63.0, 50.7 G), respectively.
When the matrix was annealed to 34 K and scanned again,
a new spectrum was obtained. It comprised a triplet, centered
5280 K. Arve et al. / Chemical Engineering Science 59 (2004) 5277 – 5282
6000
4000
2000
Intensity (Arb. units)
-2000
-4000
-6000
-8000
-10000 ge
3300 3350 3400
Magnetic field (Gauss)
Fig. 1. EPR spectrum upon warming the deposit to 34 K. 1000 ppm NO,
750 ppm octane and 6 vol% O2 .
at g = 2.0079 with hyperfine splitting constant Aiso = 8.3 G
(Fig. 1). Its appearance clearly manifests the presence of
active intermediates, which are first generated on the cata-
lyst surface, subsequently desorbed into the gas phase and
finally trapped in Ar matrix. In argon matrix, the thermal
activated diffusion starts above 30 K promoting low temper-
ature chemical reactions and leading to formation of new
radical species.
It should be stressed here that at such low temperatures
any chemical reactions between valence saturated species
are strongly supressed. Additionally, translational diffusion
of rather heavy molecules such as NO2 is extremely slow.
Therefore, the triplet in Fig. 1 could be tentatively ascribed
to formation of NO3 radical, via reaction of NO2 + O. Such
assignment would indicate that there is O atom isolated in
the matrix. Another possible explanation would be a reac-
tion between NO and some small hydrocarbon clusters with
formation of a nitroxyl-like radical O–N–(R, R ) with un-
paired electron density centered on oxygen atom.
The FTIR spectra recorded from the argon matrix are
presented in Fig. 2. When octane and oxygen were fed
at 250 ◦ C through the catalyst (Fig. 2a), CO2 bands were
recognised from the characteristic very strong peaks at
2349 cm−1 and at 667 cm−1 in the gas phase (Shimanouchi,
1972a). Deposition of nitrogen oxide and oxygen (Fig. 2b)
led to a very strong peak at 1610 cm−1 and at 750 cm−1 ,
which correspond almost perfectly to characteristic peaks
for NO2 at 1618 and 750 cm−1 in the gas phase reported
by Shimanouchi (1972b). When the complete (C8 H18 , O2
and NO) gas mixture was passed through the catalyst (Fig.
2c), a new spectrum could be observed. The following new
peaks were detected: CN stretch at 2218 cm−1 and NO
(N2 O2 ) stretch at 1871 cm−1 . The appearance of a CN group
is in good agreement with observation made by Eränen
et al. (2003), where they isolated nitrile species evolving
from the Ag/alumina catalyst surface during HC-SCR at
400 ◦ C. Upon annealing of the matrix to 20 K a satellite
Am=1 G
Pmw=0.2 mW
Tanneal=34 K
Trecord=22 K
3450 3500
Fig. 2. FTIR spectra upon the switching from reactant mixture. (a) n-octane
and O2 , 250 ◦ C, (b) NO and O2 , 250 ◦ C and (c) n-octane, NO and O2 ,
250 ◦ C.
peak was formed in the root of the NO peak at 1871 cm−1 .
This peak can be attributed to (NO)2 complex (Colthup
et al., 1990) due to dimerisation of NO upon annealing.
An important observation was made when the matrix was
annealed further to 30 K. In this spectrum the (NO)2 peak
vanished totally and a new clear peak at 1832 cm−1 was
formed. This peak is attributed to asymmetric N2 O3 (Wang
and Quin, 1999).It is worth mentioning that this peak was
not visible at 10 K. N2 O3 is in equilibrium with NO and
NO2 and the equilibrium favours N2 O3 formation at low
temperatures (Hägg, 1963). On the other hand, reaction
between NO and NO2 to form N2 O3 should be very slow
at the temperature of the matrix. Anyway the detection of
N2 O3 indicates that both NO and NO2 are trapped in the
matrix. In addition, as no NO2 was detected in the matrix
at 10 K and N2 O3 appears when annealed it is reasonable
to suggest, that there are also O atoms trapped in the
matrix, which react with NO to form NO2 . Formation of
isolated O atoms was also proposed based on our EPR
studies.
At 400 ◦ C with the complete gas mixture passing through
the catalyst following new peaks were observed compared to
the spectrum scanned at catalyst temperature 250 ◦ C: 2282,
2278, 1100, 833, 727 and 611 cm−1 . Two of the peaks,
2278 and 727 cm−1 , belong to cyanogen isocyanate, NC-
NCO, (NIST Chemistry Webbook,). The rest of the peaks
(2282, 1100, 833, 611 cm−1 ) are present also in the back-
ground spectrum as rather sharp features and therefore can-
not be used for reliable identification. In (Eränen et al., 2004)
it was shown that amine and ammonia are easily formed
from R-NCO over Ag/alumina in excess of oxygen. Amine
and ammonia then react in the gas phase with activated forms
of NOx after the catalyst bed.
 K. Arve et al. / Chemical Engineering Science 59 (2004) 5277 – 5282 5281

N2 Average model, temperature effects,

octane 750/500/200 ppm and
NO 1000/500 ppm at 60 000 ppm oxygen
1.0
0.9
0.8

NO to N2 conversion
octane 750 ppm, NO
NH3 and + Activated 0.7 1000 ppm
R-NH2 NOx 0.6 octane 500 ppm, NO
1000 ppm
0.5
octane 500 ppm, NO 500
0.4 ppm
0.3 octane 200 ppm, NO 500
0.2 ppm
0.1
0.0
250 350 450 550 650
o
Temperature/ C
R-CN R-NCO R-NO2 ad-NOx
Fig. 4. The modelled conversion of nitrogen oxide at different temperatures
Ag/alumina 250 - 400 °C giving the average value model for four beds. Based on experiments at
temperatures from 300 ◦ C to 550 ◦ C.

HC + O 2 + NO
1.0

Fig. 3. A simplified reaction scheme for C8 H18 -SCR over Ag/alumina

0.9
catalyst.

0.8

0.7
Based on the results obtained in this study as well as in
Estimated N2 out scaled

(Eränen et al., 2004) following simplified heterogeneous– 0.6

homogeneous reaction mechanism is proposed (Fig. 3).
In this mechanism different surface species such as nitro- 0.5
compounds, R-NCO and nitriles are formed through re-
0.4
action of hydrocarbons + NO + O2 over the Ag/alumina
and are further transformed into amine and/or ammonia, 0.3
which desorb into the gas phase. The ammonia and amine
species react in the gas phase together with activated NOx 0.2
species to form N2 . The activation of NO takes place over
0.1
the catalyst and is accelerated by suitable reducing agents.
Thus the gas phase reaction is a crucial part of the complete 0.0
HC-SCR mechanism. 0 0.2 0.4 0.6 0.8 1
Experimental N2 out scaled

3.3. Artificial neural network modelling

The training was performed at temperatures of 300, 400,
450, 500 and 550 ◦ C, while the test series were carried out
at 350 ◦ C. The previous model presented for a single bed
concept (Rönnholm et al., 2003) has been modified and ap-
plied for the four bed concept (Fig. 4). The rearrangement
of the catalysts beds in the reactor resulted in a neural net-
work model, which explains the process more accurate. The
overfitting appearing in the model applied for the single bed
concept has vanished and in the new model the low and high
temperature regions were fitted much better together (Fig.
5). The final artificial neural network consists of two paral-
lel networks, one for simple nitrogen conversion estimation
and another more complex for all the final products. How-
ever, more experiments with varying distance between the
catalyst beds are needed before the model can be used for
the final optimization of the reactor construction. This is the
scope of another ongoing study.
Fig. 5. N2 out from optimal network versus N2 out from experiment.
97.3% fit.
4. Conclusions
Combined heterogeneous–homogeneous catalytic reac-
tions were significantly enhanced at temperatures below
350 ◦ C over a highly active 2 wt% Ag/alumina catalyst by
changing the catalytic reactor construction from a single
bed to a four bed concept. Matrix isolation technique was
applied together with EPR and FTIR to study the impact of
the gas phase reactions on the NOx to N2 conversion. The
matrix isolated deposition was found to contain low molec-
ular weight radicals as well as iso-cyanate species, which
seem to be crucial for the heterogeneous–homogeneous re-
action mechanism proposed. An improved neural network
model, showing the importance of low temperature region
5282 K. Arve et al. / Chemical Engineering Science 59 (2004) 5277 – 5282
and the gas phase reactions, was developed. The new model
describing the four beds concept was superior compared to
the corresponding single bed model.
Acknowledgements
The financial support from the European Union through
the Ammonore project (GRD-CT 2001-00595) is gratefully
acknowledged. This work is part of the activities at the Åbo
Akademi Process Chemistry Centre within the Finnish Cen-
tre of Excellence Programme (2000–2005) by the Academy
of Finland.
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