- 51 -

http://www.sj-ce.org
Scientific Journal of Control Engineering
April 2014, Volume 4, Issue 2, PP.51-57
Numerical Simulation of Catalytic Converter of
UREA-SCR System Based on MATLAB
Pei Zheng
a
, J ingguan Yin
b
, Xiaolong Cui
c
College of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051 China
Email:
a#
[email protected],
b
[email protected],
c
[email protected]
Abstract
In order to content more stringent emissions regulations, the purification measures about NO
x
must be taken. Its
confirmed that Selective catalytic reduction technology is useful for the exhaust gas purification. In this paper, we set
up a catalytic converter model by the MATLAB software, and simulate its working process. Comparing the
experimental data verifies the veracity and reliability of the model, and the results are shown.
Keywords: UREA-SCR; Catalytic Converter; Numerical Simulation
1 Introduction
In practical application, the emissions of diesel engine will be affected by many factors, if study these factors which
impact on SCR catalyst conversion efficiency or the whole system performance separately in the actual experiments
are very complicated and tedious work. But by the method of numerical simulation can make an accurate simulation
on diesel engine exhaust components, temperature and the concentration.
It provides a convenient way to separate research a particular factor's influence on the SCR system. Because there
are a variety of structure on the catalysts, and catalytic converters parameters such as length to diameter ratio,
porosity, channel width and the thickness of coating is different will have different effects on catalyst features. If it
compared through the experiment research will be costly and time consuming, but numerical simulation can be
flexible on the parameter changes. So through the way of combining experimental study and numerical simulation
method, not only can save time, but also can save cost.
2 Numerical simulation
In diesel engines UREA-SCR system, a typical monolithic catalyst has a porous structure. Each channels structure
of the porous structure is same, and its internal flow field distribution and chemical reaction etc are similar, so a
single-hole math model can represent the entire catalytic converter and the working process of the catalyst converter.
When we study the monolithic catalyst, we can divide catalytic converter into several segments, in this paper, the
catalytic converter will be split into 2 units, and each unit will be connected to simulate the working process of the
overall catalyst. In addition, in order to simplify the model, this paper has the following assumptions: the system is
adiabatic; the gas temperature diffusion on the axis and lengthways is negligible; the flowing gas into the catalyst is a
homogeneous medium; the medium density through the catalyst cross-section is calculated. Based on the above
assumptions, the model is divided into three parts:
a. Reducing agent distribution
b. Exhaust gas flow distribution
c. The temperature distribution
Reducing agent distribution simulation is very important, if reducing agent too much will lead to ammonia slip
phenomenon, and reducing agent too little will cause reduction not enough.
Nonuniform distribution phenomenon of reducing agent in channel cannot rely on excessive injection. And when
- 52 -
http://www.sj-ce.org
reducing agent distribution is constant in the channel, exhaust gas flow too much leads to low conversion efficiency,
and too little goes to the other extreme. Therefore excessive injection makes high conversion efficiency but cause
secondary pollution by ammonia slip. So if the SCR system wants to meet the Euro IV, Euro V Standard, the
closed-loop control is necessary.
2.1 Chemical reaction
There are five mainly chemical reactions in the SCR system, respectively is:
1
2 2 2 3 2
( ) 2
r
CO NH H O NH CO + + (2.1)
2
3
3
r
S NH S NH + (2.2)
3
3 3
r
S NH S NH + (2.3)
4
3 2 2 2
1
2 2 2 2 3
2
r
S NH NO O S N H O + + + + (2.4)
5
3 2 2
5
2 2 3 2
2
r
S NH O S H O NO + + + (2.5)
The active site on the surface of catalyst is shown by S. (2.1) represents the ureas thermolysis and hydrolysis; it is
the sum of two equations: first, the urea is decomposed in equimolar amounts of
3
NH and HNCO; then HNCOis
hydrolyzed to
3
NH and
2
CO on surface of catalyst. The adsorption and desorption of
3
NH equations are given by
(2.2) and (2.3). In the process of desorption, generally thinks that the desorption activation energy is reduced with
the increase of coverage. In numerical simulation, there are two ways to simulate it: one kind is the linear decrease;
the other kind is exponential decline. And at low temperature, ammonia adsorption speed, large amounts of ammonia
adsorption on the catalyst, while at high temperature, the adsorption is slow than desorption, could lead to
3
NH
slip. The reduction reaction of NO is described by (2.4), only consider standard reduction reaction when
simulating because the ratio of NOand
2
NO in the diesel engine exhaust is 9:1 in general. When the catalysts
temperature is higher than 350 C , some of them will be oxidized, expressed by (2.5). The reaction rates of the five
reactions are:
1 1 urea
r k C = (2.6)
3 3
2 2
(1 )
NH NH
r k C u = (2.7)
3
3 3 NH
r k u = (2.8)
3
4 4 NO NH
r k C u = (2.9)
3
5 5 NH
r k u = (2.10)
3
NH
u is the
3
NH coverage, Coefficient
i
k is calculated by the Arrhenius Equation:
,
exp( )
a i
i i
S
E
k A
RT
= ,1 5 i s s (2.11)
i
A is frequency factor,
, a i
E is activation energy which can be seen as a constant which has no reference to T, R is
molar gas constant,
s
T is the temperature of catalyst.
2.2 Model of the conservation of mass and conservation of energy
- 53 -
http://www.sj-ce.org
According to the main reaction in catalyst and ignore the impact of other gases, the conservation of mass model is set
up by (2.2) ~ (2.5).This model includes: the concentration of the
3
NH flow; the concentration of the NO flow;
Ammonia coverage on catalyst surface. Respectively as follows:
, 4 5
NO
NO in NO
V C FC r r FC
-
= O+ O (2.12)
3
2 3 4 5 NH
r r r r u
-
= (2.13)
3
3, 3
2 3
NH
NH in NH
V C FC r r FC
-
= O+ O (2.14)
V O= O (2.15)
F is waste gas flow rate. In the case, the waste gas flow rate from catalyst import to the export is constant.
3
, NH in
C is
the input of Ammonia,
, NO in
C is the input of the exhaust gas concentration. The volume of the catalysts represents
by V, O is reaction space, it can be showed by the ammonia storage capacity of catalyst ( O ).Consolidate the
dynamic equation into a state space is as follows:
3 3
3 3 3 3
3 3 3 3 3 3
, 4 5
2 2 3 4 5
, 2 3
( )
(1 )
NO NO in NO NH NH NO
NH NH NH NH NO
NH NH in NH NH NH NH
F F
C C k C k C
V V
k C C k k C k k
F F
C C k C k C
V V
u u
u u
u u
-
-
-
(
(
O+ O
(
(
(
(
= + + + (
(
(
(
(
(
O+ O
(

(2.16)
The conservation of energy is represented as:
( ) ( )
tot p in s
M c T T hA T T = (2.17)
tot
M is exhaust molar flow,
p
c is specific heat, h is heat transfer coefficient of inside of catalyst channel, A is the
area of catalyst cross profile, T is the temperature of inside of catalyst.
3 State space analysis and design
3.1 State space analysis
The closed-loop control of
3
NH is indispensable if it want to meet higher emission regulations. In practical
application, we have a feedback of ammonia slip by
3
NH sensor signals aim to build a closed-loop control of the
whole system; in numerical simulation, we set up a
3
NH controller for closed-loop control. For the convenience of
analysis the state space which in the previous section, we will refer to the states as:
1 NO
x C = ,
3
2 NH
x u = ,
3
3 NH
x C =
So (2.16) can be shown as:
x Ax BU
-
= + ; Y Cx = (2.18)
As the input of the model, U is the
3
NH concentration and NO concentration of the catalyst import. And the
output of the model Y is
3
NH concentration.
11 12 13
21 22 23
31 32 33
A A A
A A A A
A A A
(
(
=
(
(

, 0
F
V
B
F
V
(
(
(
=
(
(
(

,
3
,
,
NO in
NH in
C
U
C
u
(
(
=
(
(

, | | 0 0 1 C =
11 4 2
F
A k x
V
= O ,
12 5
A k = O ,
13
0 A = ,
21
0 A = ,
22 3 2 3 1 4 5
( ) A x k k x k k = + + + ,
23 2
A k = ,
31
0 A = ,
32 3
A k = O ,
- 54 -
http://www.sj-ce.org
33 2 2
(1 )
F
A k x
V
= O
For a linear systems state space, it can be analyzed from two aspects: the state spaces controllability and
observability condition. Now we analyze the observability of the state space, according to the necessary and
sufficient condition, we can get the observability discriminant matrix:
11 12
2
11 11 12 12 22 12 23
1 0 0
0 N A A
A A A A A A A
(
(
=
(
( +

(2.19)
When the matrix rank N equals 3, the state space is observed. But there has some situations that the rank did not
equals 3, although it will cause state space isnt observed in theory, in practice it is impossible to happen: one
situation is
12
0 A = .In this situation, the oxidation reaction of
3
NH is not happen. In fact, when 400 T C s ,
basically the oxidation reaction rate is far less than the reduction reaction rate, but oxidation reaction has been
existed forever, so this kind of special situation won't appear. The other situation is
23
0 A = . In this situation the
ammonia adsorption is not exist, it clearly not right. Therefore the state can be observed.
The controllability of state space explains if the every change of the state affected by the input or not, the
controllability discriminant matrix is:
12 23
23 22 23 23 33
2
33 23 32 33
0 0
0 ( )
( )
F
A A
V
F F
M A A A A A
V V
F F F
A A A A
V V V
(
(
(
(
= +
(
(
(
+
(

(2.20)
The characteristics of the controllability discriminant matrix is similar to the observability discriminant matrix, we
can make sure the state space can be controlled with the rank M.
3.2 The
3
NH sensor observer and controller design
In the study of SCR system, it must design the
3
NH sensor observer in order to prevent secondary pollution by
ammonia slip. The Linear observation equation is:
3 3
,
( , , ) ( ) ob
ob NH NH ob
x f x U t L C C
-
= + (2.21)
where
3 3
, , ,
T
ob NO ob NH ob NH ob
x C C u ( =

is the observed elements, f is the dynamic nonlinear equation which is
presented in (2.18). Pick | | 5 2 5
T
L = ensure characteristic value in the left half plane. So that can ensure
that the state observer have enough fast convergence speed, make sure the state of observed by observer fully close
with the original system.
Set up the state controller in order to make the
x
NO ,
3
NH concentration of the export of SCR system is least;
traditionally what we call the conversion efficiency refers to the ratio of the
x
NO concentration of exports and
imports. In order to more convenient to observe and control the ammonia slip, to redefine the conversion efficiency
as:
3
, , ,
1 3
, ,
1
NO in NO out NH out
NO in NO in
C C C
x x
C C

q

+
= = (2.22)
According to this define, pick the switching function
out
s p p = ,
1 3
p x x = + .its reaching condition is:
0 sgn( ), 0 s s s x c c
- -
< = >
- 55 -
http://www.sj-ce.org
so the control equation is:
3, 1, 1,
3,
3, 2 3, 2 3 2
'
4 1 2 5 2
1
( ) sgn( )
( (1 ) )
( )
ob ob in
in
ob ob
out
x x x x
x
V
x k x x k x
F
V
p k x x k x
F
c

+
=
+ + O
+ + O
(2.23)
When 0 c > , the
3
NH closed-loop is achieved.
4 Model validation and results
Select a type four-cylinder diesel engine as the original engine to simulation, select 13 test points and experimental
date are shown in table 1:
TABLE.1 TEST POINTS AND EXPERIMENTAL DATE
Test point
Speed
(r/min)
Power
(KW)
Torque
(NM)
Gas T
()
1 714 0.4 5.8 130.8
2 1333 198 1418.2 531.8
3 1655 118 683 380
4 1655 178 1029.8 421.6
5 1333 99.3 710.88 432.5
6 1333 148.8 1065.7 494.4
7 1333 49 351.5 333.6
8 1655 273.5 1370.2 477.4
9 1655 58.5 337.8 308
10 1980 244.5 1180.1 452.2
11 1980 61 297.6 282.4
12 1980 182.6 881.9 368.3
13 1980 121.8 588.3 328.2
The NOconcentration of SCR systems upstream and downstream on original engine as shown in figure 1:
0
500
1000
1500
2000
2500
1 2 3 4 5 6 7 8 9 10 11 12 13
upstream
dowmstream

FIG. 1 THE NOCONCENTRATION OF SCR SYSTEMS UPSTREAM AND DOWNSTREAM
Compare the NOvolume fraction from simulation and experimental data, has a result is shown in figure 2. From
figure 2 in points 7, 8, 9, 10, the simulation results have a large deviation with the experimental data; the other points
can be good match. The reason of errors occurring in the model is the model is one-dimensional homogeneous
steady flow has difference with the actual working condition, which leads to the simulated data is low than the
experimental data.
- 56 -
http://www.sj-ce.org
Analysis the catalytic converter with the model, first step when we establish the model we divide the catalytic
converter into two segments, it demonstrated that can be good mach with the performance of the catalytic converter.
Figure 3 shows the conversion efficiency of two segments. From the figure, the first segment of the catalysts
conversion efficiency is significantly higher than the second segment, which indicates that catalyst efficiency is
declining following the exhaust flow, which because
3
NH
u of the first segment is less than the second one leads to
the conversion efficiency is down. And when idling, the conversion efficiency is very low, close to zero, this is
mainly because the exhaust temperature of idle condition is very low, and it hasn't reached the SCR working
temperature.
0 2 4 6 8 10 12 14
100
200
300
400
500
600
700
800
test point
N
O
x

v
o
l
u
m
e

f
r
a
c
t
i
o
n
/
p
p
m
experiment
simulation

FIG.2 NO VOLUME FRACTION OF EXPERIMENT AND SIMULATION OF CATALYSTS DOWNSTREAM
0 2 4 6 8 10 12 14
0
10
20
30
40
50
60
70
80
test point

c
o
n
v
e
r
s
i
o
n

e
f
f
i
c
i
e
n
c
y

/
%
SCR1
SCR2

FIG. 3 THE CONVERSION EFFICIENCY OF TWO SEGMENTS
Can be seen from figure 4 when idle the
3
NH emissions are high, the reason is the exhaust temperature is very low
leads to the
3
NH slip. In the excess coefficient larger point, the
3
NH slip also has increased.
0 2 4 6 8 10 12 14
0
10
20
30
40
50
60
test point
N
H
3

v
o
l
u
m
e

f
r
a
c
t
i
o
n
/
p
p
m

FIG. 4
3
NH VOLUME FRACTION OF CATALYSTS DOWNSTREAM
- 57 -
http://www.sj-ce.org
5 Conclusion
In this paper we study the model of the catalytic converter. The catalytic conversion working is mainly concentrated
in the front of the catalyst; the catalytic conversion function declined obviously following the gas flow direction;
Catalyst needs certain operating temperature (200~550), when idle condition emission performance is poor, the
3
NH slip still need further control.
REFERENCES
[1] Claes Ericson, I.Odenbrand. A state-space simplified SCR catalyst model for real time pplications[C]. SAE Technical papers,
2008-01-0616
[2] Walker A, et al. The Development and In-Field Demonstration of Highly Durable SCR Catalyst Systems[C]. SAE Paper
2004-01-1289
[3] TaoZeMin Song Chonglin, Lv Gang, etc. Dynamic response characteristics of vanadium base SCR catalyst engine test research [J],
journal of internal combustion engine, 2009, 27(5)
[4] Tong De, Hui Li, Guo xiang, TaoJian Zhong etc. Amino SCR catalytic reaction of numerical simulation and analysis [J]. Journal of
internal combustion engine, 2008, 26(4) : 335-340