Topical Workshop MOF Catalysis. Microkinetics in Heterogeneous Catalysis. DFG Priority Program 1362
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1 Topical Workshop MOF Catalysis Microkinetics in Heterogeneous Catalysis DFG Priority Program 1362 Roger Gläser Institut für Technische Chemie Institut für Nichtklassische Chemie e.v. Universität Leipzig
2 Outline Introduction Microkinetics in Catalysis Fundamentals Kinetics and Reaction Mechnisms: Microkinetic Modelling Examples Rate Procurement: Catalytic Testing Testing Reactors and Set-ups Transient Methods Problems and Pitfalls Conclusions: MOFs and Microkinetics
3 References I. Chorkendorf, J.W. Niemantsverdiet: Concepts of Modern Catalysis and Kinetics, Wiley-VCH, Weinheim (2003). Handbook of Heterogeneous Catalysis, G. Ertl, H. Knözinger, F. Schüth, J. Weitkamp, eds., 2 nd edition, Wiley-VCH (2008), Chapter 5.2, pp F. Kapteijn, R.J. Berger, J.A. Moulijn, Chapter 6.1, pp J. Weitkamp, R. Gläser, Chapter 9.2, pp
4 References
5 Steps in Heterogeneous Catalysis boundary layer gas phase A B 7 B A 1 B film diffusion pore diffusion 2 A 3 5 adsorption/ desorption A ads. B ads. 4 chemical reaction
6 Micro- versus Macrokinetics Microkinetics = kinetics of the chemical elmentary steps transport - mass and heat transfer - within and across phases - all reactants and products Macrokinetics = kinetics of combined reaction and transport H 2 or O 2 catalyst + solvent + reactants
7 Why Do Microkinetics? Catalyst and Reactor Design Nature and utilization of mass, surface area, porosity, active sites Kind and operating conditions of reactors Reaction rate occurs in design equations Heterogeneous Catalysis Engineering Elucidation of Reaction Mechanisms Microkinetic Modelling Falsification rather than proof Requires experimental data of sufficient amount and accuracy R O Ti O H O R O Ti O H O H 2 O H 2 O 2 R O H Ti OH O
8 Fundamentals
9 Fundamentals (II)
10 Fundamentals (III) Adsorption Models Adsorption Isotherms
11 Fundamentals (IV) Langmuir Isotherms - Derivation
12 Fundamentals (V) Langmuir Isotherm Derivation (II)
13 Microkinetic Modelling Kinetic Models
14 Microkinetic Modelling (II) Hougen-Watson-Kinetics
15 Microkinetic Modelling (III) surface reaction is rate-determining
16 Microkinetic Modelling (IV) surface reaction is rate-determining
17 Microkinetic Modelling (V) surface reaction is rate-determining
18 Microkinetic Modelling (V) surface reaction is rate-determining
19 Microkinetic Modelling (VI) surface reaction is rate-determining
20 Microkinetic Modelling (VI) surface reaction is rate-determining
21 Microkinetic Modelling (VI) surface reaction is rate-determining
22 Terms in Kinetics
23 Example 1: N 2 O-Decomposition elementary steps steady-state assumption
24 Example 1: N 2 O-Decomposition (II) site balance assumption: step 2 is rate limiting, steps 1, 3 in quasi-equilibrium
25 Example 2: CO-Oxidation application: automotive off-gas treatment active component: noble metals conversions: a) C n H m + (n + m/4) O 2 n CO 2 + (m/2) H 2 O b) 2 CO + O 2 2 CO 2 c) 2 NO + 2 CO N CO 2 2 (n + m/4) NO + C n H m (n + m/4) N 2 + (m/2) H 2 O+ n CO 2 noble metal particles washcoat (secundary particles) metal housing washcoat (primary particles) ceramic monolith J. Weitkamp, R. Gläser, "Katalyse", in: "Winnacker-Küchler: Chemische Technik", R. Dittmeyer, W. Keim, G. Kreysa, A. Oberholz, Eds., Vol. 1, Chapter 5, Wiley-VCH, Weinheim (2004), pp off-gas catalyst wive net
26 Example 2: CO-Oxidation (II) elementary steps surface coverages
27 Example 2: CO-Oxidation (III) rate low temperature high temperature temperature / K temperature / K
28 elementary steps Example 3: NH 3 -Synthesis
29 Example 3: NH 3 -Synthesis (II) surface coverages Figs. 7.21, 7.22
30 Example 3: NH 3 -Synthesis (III) rate equilibrium condition
31 Example 3: NH 3 -Synthesis (IV)
32 Measurement of Reaction Rates
33 Reactors for Catalytic Testing Batch Continuous flow: PFR
34 Reactors for Kinetic Measurements Gradientless reactor with internal recycling loop spinning basket reactor
35 Set-Ups for Kinetic Measurements
36 Set-Ups for Kinetic Measurements (II)
37 Set-Ups for Kinetic Measurements (III) N 2 FE 4 H 2 O FE 4 Controlled Evaporator Mixer TCV 1 TCV 1 TE H 2 FE 4 CO 2 FE 4 TCV 1 CH 4 FE 4 Ar FE 4 O 2 FE 4 Purge gas Infrared gas analyser GC
38 Set-Ups for Kinetic Measurements (IV)
39 R.J. Berger, F. Kapteijn, J.A. Moulijn, G. B Marin, J. De Wilde, M. Olea, D. Chen, A. Holmen, L. Lietti, E. Tronconi, Y. Schuurman, Appl. Catal. A: General 342 (2008) 3. Transient Methods TAP = Temporal Analysis of Products
40 R.J. Berger, F. Kapteijn, J.A. Moulijn, G. B Marin, J. De Wilde, M. Olea, D. Chen, A. Holmen, L. Lietti, E. Tronconi, Y. Schuurman, Appl. Catal. A: General 342 (2008) 3. Transient Methods (II) TAP = Temporal Analysis of Products
41 Transient Methods (III) SSITKA = Steady-State Isotope Transient Kinetic Analysis C 4 -HC Legende: H 2 O od. ZP/H 2 O He od. N 2 LFC CEM MFC MK MFC MFC 18 O 2 (Isotop) O 2 MFC LFC CEM MK MS GSS IR-GA R PC TIRC KF Mass Flow Controler Liquid Flow Controler Controlled Evaporator Mixer Mischkammer Massenspektrometer Gas Stream Selector Infrarot-Gasanalysator Reaktor mit Heizmantel Computer Steuereinheit zur Regelung und Kontrolle der Temperatur Kühlfalle Bypass R TIRC PC Abgas MS IR-GA GSS KF
42 Transient Methods (IV) SSITKA = Steady-State Isotope Transient Kinetic Analysis MS-Intensität (w.e.) me: me: 94 me: 58 me: 46 me: 60 F ( i O- n O) in CH 3 COOH (%) Isotop- Umschaltung steady state 260 C 220 C 200 C 180 C 160 C 18 O- 18 O 16 O - 18 O me: Edukt: Flow-Profil 80 T 2 T 2 T 3 T 4 T TOS* 10-1 (s) O - 16 O TOS (s)
43 Transient Methods (V) SSITKA = Steady-State Isotope Transient Kinetic Analysis
44 Testing: Batch or Continuous Batch Easy to handle Commonly available and cost efficient Simple sampling Reaction and deactivation kinetics coupled Data analysis difficult Continuous-flow Elaborate handling Dedicated equipment, partly costly Sampling often difficult (online analysis) Reaction and deactivation kinetics uncoupled Data analysis straight forward
45 Pitfalls BATCH High initial rates Fast deactivation Low conversions Strong endo- or exothermic reactions CONTINUOUS Low catalyst amounts Varying or unsteady reactant flow Changing bed heights Changing pressure drop
46 Ten Commandments for Testing Catalysts 1. Specify objectives 2. Use efficient strategy 3. Chose right reactor type 4. Establish ideal flow patterns 5. Ensure isothermal conditions 6. Minimize transport effects Small particles Low conversions Moderate temperatures 7. Obtain meaningful data Rate, TOF, space time yield 8. Determine the stability 9. GLP: reproducibility, blank runs, cleanliness 10. Report unambiguously
47 MOFs and Microkinetics? K. Leus, I. Muylaert, M. Vandichel, G.B. Marin, M. Waroquier, V. Van Speybroeck, P. Van der Voort, Chem. Commun. 46 (2010) 5085.
48 Conclusions Microkinetics are needed for reactor design can help to elucidate reaction mechanisms require knowledge on elementary steps and active sites might be mathematically challenging are complementary to experimental kinetic data and MOFs only few discussions on catalytic mechanisms further characterization of active sites needed continuous-flow testing essentially absent an attractive field for future research!
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