2011 DOE Crosscut Workshop on Lean Emissions Reduction Simulation April 2011 Dearborn, MI
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1 Renewable energies Eco-friendly production Innovative transport Eco-efficient processes Sustainable resources 2011 DOE Crosscut Workshop on Lean Emissions Reduction Simulation April 2011 Dearborn, MI
2 Research drivers and objectives Kinetic Modeling in the IFP Exhaust library Modeling strategy Assessing CO oxidation on Pt/Rh/Al 2 O 3 in the presence of H 2 Globalization: from microkinetics to global kinetic rates Conclusions & perspectives 2
3 3 Sutton et al. Nature, April 2011, Copyright 2011, Nature Publishing Group
4 CLEERS 2010 Outlook
5 After-treatment IFPEN Multiscale approach Modeling scale Solids Gas feed Global modeling Microkinetics Well-defined BaO surfaces SOx or NOx or CO 2 or H 2 O Pt/Al 2 O 3 and Pt/Rh/Al Pt/Ba/Al 2 O 2 O 3 3 NOx/O CO/H 2 /O 2 2 Pt/Rh/Ba/CeO 2 / ZrO 2 /Al 2 O 3 NOx/SOx/CO/CO 2 / C 3 H 6 /H 2 /O 2 Perspec'ves Perspec'ves Perspec'ves Perspec'ves Ab Initio DFT WIP Reactive system complexity 5
6 Multiscale methodology Global (AMESim IFP Exhaust) Aftertreatment system conception Time cm-dm 6
7 Multiscale methodology Global (AMESim IFP Exhaust) Aftertreatment system conception Time Pathway analyses; Globalization strategies Microkinetics (CHEMKIN) Discrimination of scenarii; predictivity cm-dm µm-mm 7
8 Multiscale methodology Global (AMESim IFP Exhaust) Aftertreatment system conception Time Pathway analyses; Globalization strategies cm-dm Microkinetics (CHEMKIN) Discrimination of scenarii; predictivity Reaction thermodynamics; Kinetic bareers Mean-field approximation µm-mm Ab Initio DFT (VASP) Mechanism understanding at the atomic scale Å 8
9 Library for after-treatment system modeling Main components : Sensors / sources Throttle, pipes Volumes, manifolds Heat transfers models 3-way catalyst (3WC) Diesel Oxidation Catalyst (DOC) Diesel Particulate Filter (DPF) Lean NOx-Trap (LNT) Selective Catalytic Reduction (SCR) system 9
10 AMESim modeling platform Kinetic model validation for various experimental configurations: Kinetic models Detailed or global Reactor models Fixed-bed reactor (laboratory tests) Monolith reactor (real operating conditions) Macro-mixing properties N 0D reactors in series: axial dispersion accounted for (pseudo-1d approach) 10
11 CO oxidation on Pt/Al 2 O 3 : microkinetic scheme Elementary reactions compiled from the literature data and adjusted to fit different experiments CO 2 2 Pt O 2 Model performances against experimental points (Salomons et al.) CO 2 -Pt + Pt O-Pt + Pt 1000ppm CO 6% O ppm CO 6% O 2 O-Pt + CO-Pt CO 11
12 CO oxidation on Pt/Al 2 O 3 : global scheme Globalization strategy: Rate analyses showed the rate-determining step over a wide temperature range is the surface CO-Pt oxidation CO-Pt + O-Pt CO 2 -Pt + Pt Developing a Langmuir-Hinshelwood-type oxidation rate based on microkinetic parameters: r CO,oxid = k glob ( ) α K O2 x O2 K CO x CO 1+ K CO x CO ( ) β ( ) β ( ) α + K O2 x O2 k glob global rate constant K CO equilibrium constant for CO adsorption K O2 equilibrium constant for O 2 adsorption γ To IFP Exhaust library 12
13 H 2 oxidation on Pt/Al 2 O 3 : microkinetic scheme H-Pt Pt H 2 + 2Pt 2H-Pt HO-Pt H 2 O-Pt O 2 + 2Pt 2O-Pt HO-Pt H-Pt Ignition temperature (K) H 2 ignition for different H 2 /O 2 inlets Line: model predictions Points: experiment (Rinnemo et al.) ph 2 /(po 2 +ph 2 ) OH concentration (arb. uni.) OH-LIF profile over a Pt-foil at 1300K Solid line: model predictions Dashed line: model by Gudmundson et al. Points: experiment (Gudmundson et al.) Distance (mm) 13
14 CO-H 2 interplay on Pt/Al 2 O 3 Microkinetic scheme (18 elementary steps): CO-Pt oxidation by HO-Pt to CO 2 -Pt COOH-Pt and HC-(OPt) 2 formation Validation against water-gas shift data (Wheeler et al.) 14 CO outlet mole fraction 5% Pt/Al 2 O 3 Inlet: 22.9% H 2 ; 11.4% CO; 45.7% H 2 O; 20% N 2 Temperature ( C)
15 CO-H 2 interplay on Pt/Al 2 O 3 Microkinetic scheme (18 elementary steps): CO-Pt oxidation by HO-Pt to CO 2 -Pt COOH-Pt and HC-(OPt) 2 formation Validation against water-gas shift data (Wheeler et al.) 15 CO outlet mole fraction Kinetic regime 5% Pt/Al 2 O 3 Inlet: 22.9% H 2 ; 11.4% CO; 45.7% H 2 O; 20% N 2 Temperature ( C) Diffusion regime
16 Impact of H 2 on CO light-off temperatures Microkinetic scheme: Hydrogen-dependent CO desorption: CO + Pt CO-Pt Global scheme: E act = E 0 act (1 α Θ H Pt ) CO consumption by an intermediary HO-Pt species: CO-Pt + HO-Pt CO 2 -Pt + H-Pt r CO,oxid = k glob ( K x ) α CO CO K O2 x O2 1+ K CO x CO ( ) β + k ( H 2 K H 2 x ) δ H 2 ( ) β ( ) α + K O2 x O2 k H2 and K H2 obtained directly from microkinetic data γ To IFP Exhaust library 16
17 Impact of H 2 on CO light-off temperatures Microkinetic model Lines: calculated CO conversion Points: experimental CO conversion (Salomons et al.) 1000ppm CO 500ppm H 2 6% O ppm CO 6% O ppm CO 2000ppm H 2 6% O 2 Global model 1000ppm CO 500ppm H 2 6% O 2 17
18 CO oxidation on Rh/Al 2 O 3 Microkinetic model (10 elementary steps) used for the conception of a global Langmuir-Hinshelwood rate law 0.1% CO 0.5% O 2 0.5% CO 1.0% O 2 18 Model performances against r CO,oxid = experimental points (Cai et al.) k glob 1+ K CO x CO ( K CO x CO ) α ( K O2 x ) β O2 ( ) α + K O2 x O2 ( ) β γ
19 CO-H 2 interplay on Rh/Al 2 O 3 Microkinetic model (18 elementary steps) used for the conception of a global Langmuir-Hinshelwood rate law 0.2% CO 3% H 2 1% O 2 19 r CO,oxid = k glob Model performances against experimental points (Ito et al.) ( K x CO CO) α K O2 x O2 1+ K CO x CO ( ) β + k ( H 2 K H 2 x ) δ H 2 ( ) α + K O2 x O2 ( ) β γ
20 Conclusions & perspectives Detailed kinetic models for CO oxidation in the presence of H 2 were conceived for Pt/Al 2 O 3 and Rh/Al 2 O 3 model catalysts Globalization strategies allowed transposing microkinetic data directly into global models Assembling Pt and Rh blocks for simulating bimetallic catalytic formulations Toward more complex supports: effect of CeO 2 and ZrO 2 20
21 Renewable energies Eco-friendly production Innovative transport Eco-efficient processes Sustainable resources
22 Renewable energies Eco-friendly production Innovative transport Eco-efficient processes Sustainable resources Literature cited Sutton, M. et al. Nature, April 2011 Rankovic, N. et al. Submitted to Applied Catalysis B: Environmental (2011) Salomons, S. et al. Catal. Today, 117 (2006) Rinnemo, M. et al. Combustion and Flame 111 (1997) Försth, M. et al, Catalysis Letters 66 (2000) Wheeler C. et al. Journal of Catalysis 223 (2004) Cai, Y. et al. Journal of Catalysis 161 (1996) Ito, S. I. et al. Catalysis Today 57 (2000)
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