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This document describes a model for selective catalytic reduction (SCR) of NOx emissions using ammonia (NH3) in a fixed-bed reactor. The model considers mass and momentum transport equations and simulates the reaction kinetics. Results show NO and NH3 concentrations decreasing along the reactor length as reactants are converted. The model is validated against a previous model and simulates NO conversion trends with varying parameters like temperature, NH3/NO ratio, porosity, and kinetic parameters under dry and wet conditions.

Engineering

Introduction
 NOx emissions are a major pollutant from engines,
incinerators and power plants
- unavoidable at conditions where air is involved at
high combusting temperature
 Selective catalytic reduction with NH3 has been
successfully used to remove NOx
4NO + 4NH3 + O2  4N2 + 6H2O
 Kinetic parameters depend much on a catalyst
- V2O5-WO3/TiO2, CuHM and etc

Governing Equations
 Mass equation
- Convection and diffusion
where R : -rNO, -rNH3
 Momentum equation
- Navier-Stokes equation
(Brinkman eqn. involved)
 Energy equation
- Assumed as an isothermal state due to a small
amount of heat evolved

Boundary Conditions
 Inlet
- Velocity : 1, 2, 4m/s
- CNO = 8.16x10-3mol/m3
CNH3 = 8.16x10-3mol/m3
CNH3 = 6.94x10-3mol/m3
CNH3 = 9.38x10-3mol/m3
- Pin : 1.01325x105Pa
 Outlet
- P : Pin – ΔP (according
to Ergun eqn.)
Inlet
Wall/
Insulation
Outlet
Wall/
Insulation
0.1(m)
0.076(m)

Formulation
 Mass conservation
- Convection and diffusion
- Chemical reaction
ENO : Enthalpy of NO reduction
ENH3 : Enthalpy of NH3 oxidation
HNH3 : Heat of NH3 adsorption
kNO : Reaction rate constant of NO reduction
kNH3 : Reaction rate constant of NH3 oxidation
KNH3 : Adsorption equilibrium constant for NH3

Formulation
 Air is assumed as the
fluid flowing through the
reactor
- small amounts of NO and
NH3
- ρ and η are temperature-
dependent
- pressure drop is
calculated using Ergun
eqn.
- Permeability is calculated using Darcy’s law
y = 3.49E+02x-1.00E+00
y = 9.66E-10x1.70E+00
0
2E-05
4E-05
6E-05
8E-05
0.0001
0
0.2
0.4
0.6
0.8
1
1.2
1.4
250 350 450 550 650 750 850
Density
(kg/m^3)
Temperature (K)
Density (kg/m^3)
Dynamic viscosity (m^2/s)
Dynamic
viscosity
(m^2/s)

Solution
0.E+00
2.E-03
4.E-03
6.E-03
8.E-03
1.E-02
0 0.02 0.04 0.06 0.08
Concentration
(mol/m^3]
Length (m)
NO concentration
NH3 concentration
- Much portion of reactants is converted in the inlet of the reactor
- NH3 slip should be considered when NH3 is injected

Validation
0
0.2
0.4
0.6
0.8
1
200 250 300 350 400 450 500
Conversion
of
NO
Temperature (oC)
Chae's model
This model
0
0.2
0.4
0.6
0.8
1
200 250 300 350 400 450 500
Coversion
of
NO
Temperature (oC)
Chae's model
This model
SV = 100,000 h-1 SV = 200,000 h-1
- Detailed information in Chae et al’s model is missing
- This COMSOL model simulates similar trends of results to
those of Chae et al.’s model for both conditions

Parametric Study
0
20
40
60
80
100
150 250 350 450 550
Conversion
of
NO
(%)
Temperature (oC)
NH3/NO = 0.85
NH3/NO = 1
NH3/NO = 1.15
0
20
40
60
80
100
150 250 350 450 550
Conversion
of
NO
(%)
Temperature (oC)
Porosity = 0.5
Porosity = 0.7
Temperature (oC)
Porosity = 0.5 Porosity = 0.7
ΔP (Pa) K (m2) ΔP (Pa) K (m2)
200 29492 3.33x10-10 4390 2.23x10-9
250 33308 3.49x10-10 4861 2.40x10-9
300 37529 3.62x10-10 5353 2.54x10-9
350 42119 3.72x10-10 5921 2.65x10-9
400 47057 3.80x10-10 6539 2.73x10-9
450 52323 3.86x10-10 7205 2.80x10-9
500 57901 3.90x10-10 7915 2.86x10-9

Parametric Study
Kinetic
parameter
Dry Wet
Ea,NO
Ea,NH3
ΔHNH3
ko,NO
ko,NH3
Ko,NH3
11.5
42.8
21.5
2.79x106
6.38x105
59.6
12.1
57.6
22.2
3.04x106
9.98x108
69.1
0
20
40
60
80
100
150 250 350 450 550
Conversion
of
NO
(%)
Temperature (oC)
dry condition
wet condition
- Conversion of NO is higher at a dry condition than at a wet condition
due to the competition between H2O and NH3
-This COMSOL model also reflects a general phenomenon of SCR
when water is involved in the reaction

Conclusion
 SCR model using COMSOL well describes
a general trend of NO removal performance
- Valid result compared to the reference
- Water effect is predictable
 The model also indicates that NH3/NO
should be controlled considering NH3 slip
and performance at operating temperatures

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Levelised Cost of Hydrogen (LCOH) Calculator Manual

presentation_Seong.ppt

1. Selective Catalytic Reduction (SCR) by NH3 in a Fixed-Bed Reactor HEE JE SEONG The Department of Energy and Geo-Environmental Engineering The Pennsylvania State University

2. Introduction  NOx emissions are a major pollutant from engines, incinerators and power plants - unavoidable at conditions where air is involved at high combusting temperature  Selective catalytic reduction with NH3 has been successfully used to remove NOx 4NO + 4NH3 + O2  4N2 + 6H2O  Kinetic parameters depend much on a catalyst - V2O5-WO3/TiO2, CuHM and etc

3. Governing Equations  Mass equation - Convection and diffusion where R : -rNO, -rNH3  Momentum equation - Navier-Stokes equation (Brinkman eqn. involved)  Energy equation - Assumed as an isothermal state due to a small amount of heat evolved

4. Boundary Conditions  Inlet - Velocity : 1, 2, 4m/s - CNO = 8.16x10-3mol/m3 CNH3 = 8.16x10-3mol/m3 CNH3 = 6.94x10-3mol/m3 CNH3 = 9.38x10-3mol/m3 - Pin : 1.01325x105Pa  Outlet - P : Pin – ΔP (according to Ergun eqn.) Inlet Wall/ Insulation Outlet Wall/ Insulation 0.1(m) 0.076(m)

5. Formulation  Mass conservation - Convection and diffusion - Chemical reaction ENO : Enthalpy of NO reduction ENH3 : Enthalpy of NH3 oxidation HNH3 : Heat of NH3 adsorption kNO : Reaction rate constant of NO reduction kNH3 : Reaction rate constant of NH3 oxidation KNH3 : Adsorption equilibrium constant for NH3

6. Formulation  Air is assumed as the fluid flowing through the reactor - small amounts of NO and NH3 - ρ and η are temperature- dependent - pressure drop is calculated using Ergun eqn. - Permeability is calculated using Darcy’s law y = 3.49E+02x-1.00E+00 y = 9.66E-10x1.70E+00 0 2E-05 4E-05 6E-05 8E-05 0.0001 0 0.2 0.4 0.6 0.8 1 1.2 1.4 250 350 450 550 650 750 850 Density (kg/m^3) Temperature (K) Density (kg/m^3) Dynamic viscosity (m^2/s) Dynamic viscosity (m^2/s)

7. Solution 0.E+00 2.E-03 4.E-03 6.E-03 8.E-03 1.E-02 0 0.02 0.04 0.06 0.08 Concentration (mol/m^3] Length (m) NO concentration NH3 concentration - Much portion of reactants is converted in the inlet of the reactor - NH3 slip should be considered when NH3 is injected

8. Validation 0 0.2 0.4 0.6 0.8 1 200 250 300 350 400 450 500 Conversion of NO Temperature (oC) Chae's model This model 0 0.2 0.4 0.6 0.8 1 200 250 300 350 400 450 500 Coversion of NO Temperature (oC) Chae's model This model SV = 100,000 h-1 SV = 200,000 h-1 - Detailed information in Chae et al’s model is missing - This COMSOL model simulates similar trends of results to those of Chae et al.’s model for both conditions

9. Parametric Study 0 20 40 60 80 100 150 250 350 450 550 Conversion of NO (%) Temperature (oC) NH3/NO = 0.85 NH3/NO = 1 NH3/NO = 1.15 0 20 40 60 80 100 150 250 350 450 550 Conversion of NO (%) Temperature (oC) Porosity = 0.5 Porosity = 0.7 Temperature (oC) Porosity = 0.5 Porosity = 0.7 ΔP (Pa) K (m2) ΔP (Pa) K (m2) 200 29492 3.33x10-10 4390 2.23x10-9 250 33308 3.49x10-10 4861 2.40x10-9 300 37529 3.62x10-10 5353 2.54x10-9 350 42119 3.72x10-10 5921 2.65x10-9 400 47057 3.80x10-10 6539 2.73x10-9 450 52323 3.86x10-10 7205 2.80x10-9 500 57901 3.90x10-10 7915 2.86x10-9

10. Parametric Study Kinetic parameter Dry Wet Ea,NO Ea,NH3 ΔHNH3 ko,NO ko,NH3 Ko,NH3 11.5 42.8 21.5 2.79x106 6.38x105 59.6 12.1 57.6 22.2 3.04x106 9.98x108 69.1 0 20 40 60 80 100 150 250 350 450 550 Conversion of NO (%) Temperature (oC) dry condition wet condition - Conversion of NO is higher at a dry condition than at a wet condition due to the competition between H2O and NH3 -This COMSOL model also reflects a general phenomenon of SCR when water is involved in the reaction

11. Conclusion  SCR model using COMSOL well describes a general trend of NO removal performance - Valid result compared to the reference - Water effect is predictable  The model also indicates that NH3/NO should be controlled considering NH3 slip and performance at operating temperatures

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