CFD Analysis with the Porous Medium Approach for Steady-state Kinetic

Modeling of SCR Catalytic Filter

Riyandwita Byan Wahyu 1) Myung-whan Bae*2) Yoshihiro Mochimaru3)
1)

Graduate School of Mechanical and Aerospace Engineering, Gyeongsang National University, Jinju 660-701, Korea
*2)

School of Mechanical and Aerospace Engineering, Gyeongsang National University, Jinju 660-701, Korea
3)

Graduate School of Science and Engineering, Tokyo Institute of Technology, Tokyo 152-8550, Japan

Abstract : Selective catalytic reduction (SCR) technology is a proven NOX control strategy. It has been used to control NOX
emissions from stationary power plants for more than 20 years. Recently, in order to apply to mobile sources including trucks
and marine vessels, SCR system has being developed by many researchers. A combined system with the SCR catalyst of
MnO2-V2O5-WO3 and the catalytic filter of silicon carbide (SiC) for reducing NOX and soot emissions simultaneously in diesel
engines is being developed from experimental study by authors. SCR catalysts are used to reduce NOX emissions. And the
novel catalytic filters inside SCR system devised by authors are specially designed and manufactured to reduce soot particles.
In this study, TiO2 is used to support the active catalysts and the MnO2 is used to increase the catalyst capability at low
temperature range. The purpose of this study is to analyze the effect of the velocity, temperature and NH3/NOX feed ratio on the
reduction rate of SCR catalytic filter by computational fluid dynamic. A three-dimensional model is developed to simulate the
selective catalytic reduction of NOX with the ammonia as the reducing agent. A CFD model using the porous medium approach
is applied to predict the flow field and chemical reactions inside the catalyst simultaneously. Modification of the source terms
in a commercial CFD package enables prediction of NOX reduction. The effectiveness factor for the heterogeneous chemical
reaction can be considered to be negligible due to the small Thiele modulus value. The estimated parameters for NOX reduction
and NH3 oxidation are taken from packed bed at wet conditions using V2O5-WO3/TiO2 catalyst. A real diesel exhaust gas
composition is calculated by using the themophysical equations for mixture properties coupled with the three-dimensional
Navier-Stokes, mass conservation, chemico-thermal enthalpy and species transport equations. A SIMPLE algorithm is selected
for the steady-state calculation. The effect of SiC on the diesel particulate filtration is excluded in this modeling. The results
show that this SCR catalytic filter system has a promising tendency to remove NOX emissions especially with a uniform
distribution of NH3. It is also shown that the porous medium approach in the 3D model has the advantages to predict the full
detail of the flow fields as well as the distribution of reduced NOX emissions.
Key words: SCR Catalytic Filter, NOX emissions, Porous medium approach, Numerical simulation, Steady-state kinetic
modeling, CFD analysis

Nomenclature
.

cp
Ci
C1, C2, C3

: Heat capacity at constant pressure,

J/kgK
: concentration of i species, mol/m3
: Empirical coefficient, 1.44, 1.92, 1.44,

D
g
Hm
ht
k
kNO

:
:
:
:
:
:

respectively
diffusivity, m2/s
Gravitational acceleration, m/s2
Heat of formation of constituent m, J
Thermal enthalpy, J
Turbulent kinetic energy, m2/s2
Reaction rate constant of NO reduction,

* Corresponding author, E-mail: mwbae@gnu.ac.kr

kNH3

K NH3

p
ri

:
:

R
t
T
ui

:
:
:
:

Vw

Ym
xi

:
:
:

ij
h
f

:
:
:
:
:
:

s-1
Reaction rate constant of NH3 oxidation,
m3/mol/s
Adsorption equilibrium constant for
NH3, m3/mol
Pressure, Pa
Reaction rate for the ith species based
on catalytic volume, mol/m3s
Universal gas constant, J/mol.K
Time, s
Temperature, K
Absolute fluid velocity component in
direction xi (m/s)
Volume of active catalyst per unit
volume of reactor, m3/m3
Mass fraction of mixture constituent m
Cartesian coordinate (i = 1, 2, 3) (m)
Turbulent kinetic energy dissipation
rate, m2/s3
Kronecker delta
Turbulent Prandlt number
Turbulent Schmidt number
Molecular viscosity, kg/ms
Turbulent viscosity, kg/ms
Density, kg/m3

1. INTRODUCTION
Nitrogen Oxides (NOX) are gaseous pollutants that are
primarily formed through combustion process. About 95 %
of the NOX exists in the form of nitric oxide (NO). NOX
plays a significant role in the formation of ozone,
photochemical smog and acid rain. The major NOX
sources are from mobile sources such as cars and trucks
and large stationary combustion sources such as boilers,
incinerators, and industrial furnaces1).
The selective catalytic reduction of NOX with ammonia
or urea as the reducing agent is now a well-established
technique for stationary power plants. SCR already
successfully applied worldwide for more than 20 years as a
post-combustion control to reduce NOX due to its
efficiency and selectivity2).

Different type of catalytic systems has been considered

for the SCR process, the metal oxides based catalyst is the
most commonly utilized for the SCR systems. Most of the
catalyst that is used in the SCR process is in the form of
honeycomb monoliths and plates. A concept of a combined
system with the SCR catalyst of MnO2-V2O5-WO3 and the
catalytic filter of silicon carbide (SiC) for reducing NOX
and soot emissions simultaneously in diesel engines is
developed in this study by numerical simulation method.
In this study, TiO2 is used to support the active catalysts.
Because MnO2 is applied only to increase the temperature
application range3), the effect of MnO2 is excluded in the
kinetic parameter of the numerical simulation for the first
development process. The effect of SiC on the diesel soot
particulate filtration is also excluded in this modeling
because only the NOX reduction process is investigated.
In an SCR process, the flow and mixing pattern of the
flue gas with NH3 are important for the high NOX removal
process and low NH3 slip. Many studies on the design and
modeling of the SCR process have recently attracted a
great deal of interest 4) 6), but the previous model does not
systematically describe briefly about the effects of NH3
flow distribution simultaneously with the NOX chemical
reaction in the SCR reactor by three-dimensional
numerical simulation. Chae et al.7) studied this flow and
mixing pattern, but not able to illustrate the catalysis
process in the catalyst. Roduit et al.8) developed a threedimensional model of SCR process including the NH3
injection, fluid-dynamic phenomena of the monolith
reactor with identical honeycomb channel assumption, and
real exhaust gas. In this study, the SCR catalytic filter
process is simulated by the three-dimensional
computational fluid dynamic (CFD) model with the
inclusion of fluid-dynamic phenomena of the reactor with
porous medium approach and real exhaust gas component.
The porous medium approach can predict simultaneously
the flow field and the effect of chemical reactions on the
catalyst with a minimum computational resource. The
estimated parameters for NOX reduction and NH3
oxidation are taken from packed bed at wet conditions
using V2O5-WO3/TiO2 catalyst. The effect of temperature,
velocity and NH3/NOX feed ratio is investigated in this
study. This proposed model will still need to be compared

cooling effect along the distribution pipe. A heater is placed

in the surrounding of the mixing cylinder wall to again
increase the exhaust gas temperature up to the desired
temperature.
2.2 Physical Model
The flow region in the SCR catalytic filter is divided
into two distinct regions: first, the turbulent flow region in
the upstream and downstream portions of the SCR
catalytic filter; and second, the porous medium region of
the SCR catalytic filter. Detailed physical modeling
practices of these regions are given in the following
sections.
For the free stream region, the governing equations for
mass, momentum, species concentration, and energy were
solved and can be expressed in the following general form

( ) + (u j ) = D + S
t
x j
x j
x j

(1)

The detailed equations are specified in Table 1.

The standard low Reynolds number two-equation k-
model is applied to calculate the turbulent quantities in the
flow field. The form of transport equations for turbulence
kinetic energy k and turbulence dissipation rate can be
describe in Cartesian tensor form as follows
Fig. 1 Detail of the combined SCR catalytic filter geometry
(mm).

k u j k

+
=
t
x j
x j

with the experimental data to confirm the validity of the

model.

2. NUMERICAL ANALYSIS
2.1 Analytical Domain
The combined SCR catalytic filter is analyzed in this
study. The geometry of the SCR system is shown in Fig. 1.
The ammonia gas is supplied at the inlet together with the
exhaust gas with different NH3/NO feed ratio. The
computational grid is composed of approximately 110,000
polyhedral cells. The exhaust gas inlet temperature is
assumed same as the room temperature (298 K) due to the

t k
+

h x j

u u u
+ t i + j i
x

j xi x j
(2)

u j
=
+
x j
x j
t

t
+

h x j

+ C 1

ui

x j

k 2

+ C 2 1 0.3e

u
+ P i
x
xi
j

u j

2

ui
k + C 3 x
i

(3)

Table 1 Detailed Governing Equations

1
ui
(i = 1,2,3)

D
0

S
0

u j 2 u k p

ij
u 'i u ' j

x
3
x
x
xj
i
k
i

u u 2 u

u 'i u ' j = t i + j + t k + k ij

x j xi 3 x k

x j

k=

t
h

u 'i u 'i
k2
, t = f C
2

p
p ui ui u j
+uj
+
+

t
x j x j x j xi

2 u k

u 'i u ' j
3 x
k

k
hm Vm , j
x

m
j

0
h c pT c p T0 + Ym H m = ht + Ym H m
+

x j

t
+ Dm
f

Ym

SC
c p = Ym c p ,m

where P is the additional term given by

(6)

k 2

P = 1.331 0.3e

u u j
i +
x j xi

y k
u i
k 0.00375

e
+2

x
t y 2
j

(4)
The density change of the exhaust gas is calculated by
the ideal gas equation with constant pressure

p0

Y
RT m
m Mm

and the specific heat for each species component is

calculated from a given polynomial relationship as
functions of temperature T

cp

= (C1,m )i T i 1
i
m

(7)

where Cm is a polynomial coefficient. The molecular

viscosity for the exhaust gas is calculated using the Wilke9)
formula for mixture viscosity as follows

(5)
n

=
i =1

( X i i )
n

(8)

ij

where Mm is the molecular weight of species m, m =

1,2,,N. The specific heat for the exhaust gas is calculated
as a mass-weighted average of its component values

ij

[1 + (
=

j )1 2 (M j M i )1 4

[8(1 + M

Mj)

12

(9)

here Xi is the mole fraction and i the molecular viscosity

of component i and n is the number of species in the
mixture. In analogous to the theoretical relation for mixture
viscosity, the thermal conductivity of exhaust gas is
calculated by the Walssiljewa9) equation
n

k =
i =1

( X i ki )
n

(10)

ij

volume method and A SIMPLE algorithm is selected for

the steady-state calculation.
2.3 NOX Chemical Kinetics Scheme
A simple chemical kinetic scheme of Chae et al.7) is
selected to calculate the NOX reduction and NH3 oxidation
inside the SCR catalytic filter by the Eley Rideal
mechanism. The rate of nitric oxide reduction is given by

where the molecular viscosity and the thermal conductivity

for each species component are calculated using regular or
double logarithmic equations below
n

m = (C2,m )i T i 1

4NO + 4NH 3 + O 2 4N 2 + 6H 2O

(14)

Ea ,red
rred = k red exp
RT

(15)

(11)

NH =
3

or
n

ln(m ) = (C3,m )i (ln T )

i 1

(12)

The composition of the exhaust gas is given in Table 2.

In this study, the flow field predictions in the porous
media are possible because the pressure loss expression is
described of the form

p
= ( u s + )u s
L

C NO NH3

K NH3 C NH3
1 + K NH3 C NH3

(16)

where NH 3 is the surface coverage of NH3. The rate of

ammonia oxidation is given by

4NH3 + 5O 2 4NO + 6H 2 O

(17)

Ea ,oxy
NH3
roxy = koxy exp
RT

(18)

(13)
The net rate of species production can be written as follows

where us (us = u) is the superficial velocity, and are

user-supplied permeability constant in the isotropic porous
media, and is volume porosity.
STAR-CD version 4.06 is used to simulate the process.
All the governing equations are solved with the finite
Table 2 Composition of the exhaust gas (mass fraction)

NO

6.22078E-04

CO

5.11577E-04

CO2

1.13841E-01

O2

8.79675E-02

H2O

2.53245E-02

THC

1.00364E-05

N2

7.71723E-01

rNO = ( rred + roxy )

(19)

rNH 3 = ( rred roxy )

(20)

rN 2 = (rred )

(21)

rO 2 = ( 0.25rred 1.25roxy )

(22)

rH 2O = (1.5rred + 1.5roxy )

(23)

The changes of the gas species by the reaction are taken

into account by the source term of the species transport
equation. The chemical reactions in the porous medium are
calculated using an isothermal heterogeneous plug-flow
model assumption.

S C ,i = Vw i ri M i

(24)

The effectiveness factor, , can be evaluated as a function

of Thiele modulus,

i =

tanh i

(25)

The Thiele modulus is calculated using the HuogenWatson approach10) as

i = NH
3

(n + 1)
2

kCin 1 K NH3

2 De K NH3 C NH3 ln 1 + K NH3 C NH3

)]

(26)
where n is the order of the reaction and is the washcoat
thickness. In this case, the rate of nitric oxide reduction is
in the first-order and the rate of ammonia oxidation is in
150 K

200 K

250 K

300 K

the zero-order. The effective diffusivity, De, is calculated

using the Bosanquet equation10) which combines the
molecular and Knudsen diffusivity as follows

De

1
1
+
DM DKnud

(27)

where is tortuosity factor with commonly used values

are in the range of 3 to 4. Based on the calculation, the
effectiveness factor is close to unity so that the pore
diffusion resistance is considered to be negligible.
The diffusion flux inside the porous media is assumed to
be negligibly small compared with the convective flux.
The suppression of the diffusion flux term in the porous
medium is achieved by the choice of appropriate values for
parameters Dm = 1.0e-28 m2/s and f = 1.0e+28.

3. RESULTS AND DISCUSSION

In this study, the inlet velocity, heater temperature, and
350 K

400 K

450 K

0.25
m/s

0.50
m/s

0.75
m/s

NO Mass
Fraction

1.00
m/s

Fig. 2 The contour plots of NO mass fraction at the clipped view of the catalytic filter with different inlet velocity and heater
temperature.

Fig. 3 The result of the NO conversion at the outlet area with

different inlet velocity and NH3/NO = 1.

NH3/NO feed ratio are varied to analyze its effect to the

NO conversion and unused NH3. The inlet velocity is
varied as 0.25, 0.50, 0.75, and 1.00 m/s. The heater
temperature is varied from 423 until 723 K with 50 K
interval. The NH3/NO feed ratio is varied as 1, 0.95, 0.9,
and 0.85.
Fig. 1 shows the contour plots of NO mass fraction at
the clipped view of the catalytic filter with different inlet
velocity and heater temperature. The NO conversion
process is decreased with inlet velocity and increased with
the heater temperature. To confirm the NO conversion
results of the SCR catalytic filter, the average NO
conversion value is obtained at the outlet area. Fig. 3 and 4

Fig. 5 The result of the unused NH3 at the outlet area with
different inlet velocity and NH3/NO = 1.

Fig. 4 The result of the NO conversion at the outlet area

with different inlet velocity and NH3/NO = 0.95.

show the results of the NO conversion at the outlet area

with different inlet velocity. It is shows that the NO
conversion is increased by the temperature. It is clear that
the effect of temperature is correlated with the rate of the
NO conversion as stated in the eq. 15. It is also show that
the NO conversion is decreased with the inlet velocity. The
reason of these results is because at the same production
rate of the source term in the species transport equation, the
mass fraction of the NO species will be reduced with the
velocity. The highest work temperature is at the range of
650 to 700 K with the maximum NO conversion of
98.47 %. A comparison study has not been made between
the simulation and the experimental results. But according

Fig. 6 The result of the unused NH3 at the outlet area with
different inlet velocity and NH3/NO = 0.95.

to the experimental results3) 98 % NO conversion is

achieved at working temperature of 523 K with the SCR
MnO2-V2O5-WO3/ TiO2/SiC catalytic filter. A slight
different of optimum working temperature is caused by the
different kinetic parameter used in the calculation. A
kinetic parameter of the SCR MnO2-V2O5-WO3/ TiO2/SiC
catalytic filter should be used for the comparison study
with the experimental one.
Fig. 5 and 6 show the results of the unused NH3 at the
outlet area with different inlet velocity. It is show that the
unused NH3 is decreased with the temperature. The results
is as expected where NH3 is consumed to react with NO

based on the eq. 14 and with O2 based on the eq. 17. It is

also show that the unused NH3 is increased with the inlet
velocity. The reason of these results is that the NH3 is
consumed at the balance with the NO reduction at
stoichiometry ratio 1 : 1.
The variation of NH3/NO feed ratio is also investigated.
Fig. 7, 8, 9, and 10 show the results of the NO conversion
at the outlet area with different NH3/NO feed ratio and inlet
velocity 0.25, 0.50, 0.75, and 1.00 m/s, respectively. It is
shows in fig. 7 that the result of the NO conversion is
almost not changed by the NH3/NO feed ratio. But at the
fig. 8, 9, and 10, the NO conversion is started to change at

Fig. 7 The result of the NO conversion at the outlet area with

different NH3/NO feed ratio and inlet velocity 0.25
m/s.

Fig. 8 The result of the NO conversion at the outlet area with

different NH3/NO feed ratio and inlet velocity 0.50
m/s.

Fig. 9 The result of the NO conversion at the outlet area with

different NH3/NO feed ratio and inlet velocity 0.75
m/s.

Fig. 10 The result of the NO conversion at the outlet area

with different NH3/NO feed ratio and inlet velocity 1
m/s.

Fig. 11 The result of the unused NH3 at the outlet area with
different NH3/NO feed ratio and inlet velocity 0.25
m/s.

Fig. 12 The result of the unused NH3 at the outlet area with
different NH3/NO feed ratio and inlet velocity 0.50
m/s.

Fig. 13 The result of the unused NH3 at the outlet area with
different NH3/NO feed ratio and inlet velocity 0.75
m/s.

Fig. 14 The result of the unused NH3 at the outlet area with
different NH3/NO feed ratio and inlet velocity 1.00
m/s.

heater temperature of 573 K. The NO reduction is affected

by the availability of NH3. The NO reduction is reduced
with the availability of NH3 which is correlated by the
surface coverage relation, eq. 16. The availability of NH3 is
also affected by the NH3 oxidation process at high working
temperature. This is happened because of the high energy
activation of the oxidation reaction rate. This oxidation
process reduces the NO conversion efficiency by reducing
the availability of NH3 and adding the NO species from the
oxidation process.
Fig. 11, 12, 13, and 14 show the results of the unused
NH3 at the outlet area with different NH3/NO feed ratio

and inlet velocity 0.25, 0.50, 0.75, and 1.00 m/s,

respectively.
A high consumption of NH3 at low velocity of 0.25 m/s
is showed in fig. 11 because the flow gas is stayed at the
low residence time sufficient to promote high reaction rates
and NH3 is used not only for the NO conversion but also
for the oxidation process. The unused NH3 is increased
with the NH3/NO feed ratio at inlet velocity above 0.50,
0.75, and 1.00 m/s. The stoichiometry of 1 : 1 in the
NH3/NO feed ratio is not necessarily needed because until
NH3/NO feed ratio 0.85, the NO conversion result is
almost not different. These unused NH3 is called NH3 slip.

In this simulation, the NH3 slip can be monitored. The

value of NH3 slip is one of the important factors to decide
the efficiency of the SCR process. A further study should
be conducted to validate the simulation results.

4. CONCLUSION
A 3D simulation of the SCR catalytic filter using porous
medium is conducted to predict the flow field and
chemical reactions inside the catalyst simultaneously in
this study. The effect of the velocity, temperature and
NH3/NOX feed ratio on the reduction rate of SCR catalytic
filter is investigated by computational fluid dynamic. The
main results are as follows:
1) The NO conversion is decreased with inlet velocity
and increased with the heater temperature.
2) The NO conversion is almost not changed by the
NH3/NO feed ratio at low inlet velocity of 0.25 m/s.
Above inlet velocity 0.50 m/s, the NO conversion is
started to increase with NH3/NO feed ratio at heater
temperature of 573 K.
3) A high consumption of NH3 is showed at low inlet
velocity of 0.25 m/s and the unused NH3 is increased
with the NH3/NO feed ratio at inlet velocity 0.50,
0.75, and 1.00 m/s.
4) The value of the NH3 slip can be reduced by lowering
the NH3/NO feed ratio.

Acknowledgments
This research is carried out with the supports of the
second phase BK 21 project (Advanced Mechanical and
Aerospace Engineers Education Program) and NURI
project (Engineer Education Center for Technology
Innovation of Advanced Machinery Industries) of
Gyeongsang National University.

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