Fluidic effects on kinetic parameter estimation in lab-scale catalysis testing - A critical evaluation based on computational fluid dynamics

Chemical Engineering Science

Volumn 111, Issue , 2014, Pages 220-230

  Wehinger, Gregor D ^a   Eppinger, Thomas ^a   Kraume, Matthias ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Catalysis; Chemical reactors; Computational fluid dynamics; Dry reforming of methane; Kinetics; Oxidative coupling of methane

Indexed keywords

CATALYSIS; CHEMICAL REACTORS; COMPUTATIONAL FLUID DYNAMICS; ENZYME KINETICS; IDENTIFICATION (CONTROL SYSTEMS); METHANE; PARAMETER ESTIMATION; THREE DIMENSIONAL;

BOUNDARY-LAYER PROBLEMS; CONCENTRATION PROFILES; DRY REFORMING-OF-METHANE; ENDOTHERMIC REACTIONS; OXIDATIVE COUPLING OF METHANE; RADIAL TEMPERATURE PROFILE; REACTOR CONFIGURATION; STAGNATION FLOW REACTORS;

KINETIC PARAMETERS;

EID: 84896520991     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2014.02.025     Document Type: Article

References (53)

1. Alexiadis V., Thybaut J., Kechagiopoulos P., Chaar M., Veen A.V., Muhler M., Marin G. Oxidative coupling of methane. catalytic behaviour assessment via comprehensive microkinetic modelling. Appl. Catal. B: Environ. 2014, 150-151:496-505. 〈http://www.sciencedirect.com/science/article/pii/S0926337313007881〉.
2. Arndt S., Laugel G., Levchenko S., Horn R., Baerns M., Scheffler M., Schlögl R., Schomäcker R. A critical assessment of Li/MgO-based catalysts for the oxidative coupling of methane. Catal. Rev. 2011, 53(4):424-514. 〈http://www.tandfonline.com/doi/abs/10.1080/01614940.2011.613330〉.
3. 2 as catalyst for the oxidative coupling of methane. What is really known?. Appl. Catal. A: Gen. 2012, 425-426:53-61. 〈http://www.sciencedirect.com/science/article/pii/S0926860X12001330〉.
4. 4. Catal. Rev. 1999, 41(1):1-42. 〈http://www.tandfonline.com/doi/abs/10.1081/CR-100101948〉.
5. CD-adapco, 2013. STAR-CCM+ 8.04. 〈〉. http://www.cd-adapco.com.
6. Dalle Nogare D., Degenstein N., Horn R., Canu P., Schmidt L. Modeling spatially resolved profiles of methane partial oxidation on a rh foam catalyst with detailed chemistry. J. Catal. 2008, 258(1):131-142. 〈http://www.sciencedirect.com/science/article/pii/S0021951708002182〉.
7. Dalle Nogare D., Degenstein N., Horn R., Canu P., Schmidt L. Modeling spatially resolved data of methane catalytic partial oxidation on rh foam catalyst at different inlet compositions and flowrates. J. Catal. 2011, 277(2):134-148. 〈http://www.sciencedirect.com/science/article/pii/S0021951710003775〉.
8. Dautzenberg, M.F., 1989. Ten Guidelines for Catalyst Testing. ACS Symposium Series, vol. 411, pp. 99-119. 〈〉 (Chapter 12). http://pubs.acs.org/doi/abs/10.1021/bk-1989-0411.ch011.
9. Deutschmann O. Computational fluid dynamics simulation of catalytic reactors. Handbook of Heterogeneous Catalysis 2008, 1811-1828. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, http://dx.doi.org/10.1002/9783527610044.hetcat0097 (Chapter 6.6).
10. Deutschmann, O., Schmidt, R., Behrendt, F. Warnatz, J., 1996. Numerical modeling of catalytic ignition. In: Twenty-Sixth International Symposium on Combustion, The Combustion Institute, Pittsburgh, pp. 1747-1754.
11. Dixon A.G. Fixed bed catalytic reactor modelling - the radial heat transfer problem. Can. J. Chem. Eng. 2012, 90(3):507-527. http://dx.doi.org/10.1002/cjce.21630.
12. Dixon A.G., Nijemeisland M. CFD as a design tool for fixed-bed reactors. Ind. Eng. Chem. Res. 2001, 40(23):5246-5254. 〈http://pubs.acs.org/doi/abs/10.1021/ie001035a〉.
13. Dudukovic M.P. Frontiers in reactor engineering. Science 2009, 325(5941):698-701. 〈http://www.sciencemag.org/content/325/5941/698.abstract〉.
14. Dudukovic M.P. Reaction engineering. status and future challenges. Chem. Eng. Sci. 2010, 65(1):3-11. 〈http://www.sciencedirect.com/science/article/pii/S0009250909006125〉.
15. Freund H., Bauer J., Zeiser T., Emig G. Detailed simulation of transport processes in fixed-beds. Ind. Eng. Chem. Res. 2005, 44(16):6423-6434. 〈http://pubs.acs.org/doi/abs/10.1021/ie0489453〉.
16. Froment G., Bischoff K. Chemical Reactor Analysis and Design 1990, Wiley, London.
17. Gräf, I., Rühl, A.K., Kraushaar-Czarnetzki, B., 2014. Experimental study of heat transport in catalytic sponge packings by monitoring spatial temperature profiles in a cooled-wall reactor. Chem. Eng. J. 244, 234-242, 〈〉. http://www.sciencedirect.com/science/article/pii/S1385894714000850.
18. Hartmann M., Maier L., Minh H., Deutschmann O. Catalytic partial oxidation of iso-octane over rhodium catalysts. an experimental, modeling, and simulation study. Combust. Flame 2010, 157(9):1771-1782. 〈http://www.sciencedirect.com/science/article/pii/S0010218010000830〉.
19. Hettel M., Diehm C., Torkashvand B., Deutschmann O. Critical evaluation of in situ probe techniques for catalytic honeycomb monoliths. Catal. Today 2013, 216:2-10. 〈http://www.sciencedirect.com/science/article/pii/S0920586113002289〉.
20. Horn R., Degenstein N., Williams K., Schmidt L. Spatial and temporal profiles in millisecond partial oxidation processes. Catal. Lett. 2006, 110(3-4):169-178. 〈http://dx.doi.org/10.1007/s10562-006-0117-8〉.
21. Horn R., Williams K., Degenstein N., Bitsch-Larsen A., Nogare D.D., Tupy S., Schmidt L. Methane catalytic partial oxidation on autothermal rh and pt foam catalysts: oxidation and reforming zones, transport effects, and approach to thermodynamic equilibrium. J. Catal. 2007, 249(2):380-393. 〈http://www.sciencedirect.com/science/article/pii/S0021951707001753〉.
22. Kapteijn F., Moulijn J.A. Laboratory catalytic reactors. aspects of catalyst testing. Handbook of Heterogeneous Catalysis 2008, 2019-2045. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, http://dx.doi.org/10.1002/9783527610044.hetcat0108 (Chapter 9.1).
23. 3 catalysts studied in a stagnation-flow reactor. Chem. Eng. Sci. 2013, 89:171-184. 〈http://www.sciencedirect.com/science/article/pii/S0009250912006501〉.
24. Kee R.J., Colin M.E., Glarborg P. Chemically Reacting Flow, Theory and Practice 2003, Wiley, Hoboken, NJ.
25. Kondratenko E.V., Baerns M. Oxidative coupling of methane. Handbook of Heterogeneous Catalysis 2008, 3010-3023. Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, http://dx.doi.org/10.1002/9783527610044.hetcat0152 (Chapter 13.17).
26. Korup O., Goldsmith C.F., Weinberg G., Geske M., Kandemir T., Schlögl R., Horn R. Catalytic partial oxidation of methane on platinum investigated by spatial reactor profiles, spatially resolved spectroscopy, and microkinetic modeling. J. Catal. 2013, 297(0):1-16. 〈http://www.sciencedirect.com/science/article/pii/S0021951712002795〉.
27. Lunsford J.H. Catalytic conversion of methane to more useful chemicals and fuels. a challenge for the 21st century. Catal. Today 2000, 63(2-4):165-174. 〈http://www.sciencedirect.com/science/article/pii/S0920586100004569〉.
28. Maestri M., Vlachos D.G., Beretta A., Groppi G., Tronconi E. Steam and dry reforming of methane on Rh. microkinetic analysis and hierarchy of kinetic models. J. Catal. 2008, 259(2):211-222. 〈http://www.sciencedirect.com/science/article/pii/S0021951708003138〉.
29. Marcilly C. Present status and future trends in catalysis for refining and petrochemicals. J. Catal. 2003, 216(1-2):47-62. 40th Anniversary Commemorative Issue. 〈http://www.sciencedirect.com/science/article/pii/S002195170200129X〉.
30. McGuire N.E., Sullivan N.P., Deutschmann O., Zhu H., Kee R.J. Dry reforming of methane in a stagnation-flow reactor using Rh supported on strontium-substituted hexaaluminate. Appl. Catal. A: Gen. 2011, 394(1-2):257-265. 〈http://www.sciencedirect.com/science/article/pii/S0926860X11000147〉.
31. McGuire N.E., Sullivan N.P., Kee R.J., Zhu H., Nabity J.A., Engel J.R., Wickham D.T., Kaufman M.J. Catalytic steam reforming of methane using Rh supported on Sr-substituted hexaaluminate. Chem. Eng. Sci. 2009, 64(24):5231-5239. 〈http://www.sciencedirect.com/science/article/pii/S0009250909005806〉.
32. Mhadeshwar A.B., Vlachos D.G. Hierarchical multiscale mechanism development for methane partial oxidation and reforming and for thermal decomposition of oxygenates on rh. J. Phys. Chem. B 2005, 109(35):16819-16835. 〈http://pubs.acs.org/doi/abs/10.1021/jp052479t〉.
33. Mladenov N., Koop J., Tischer S., Deutschmann O. Modeling of transport and chemistry in channel flows of automotive catalytic converters. Chem. Eng. Sci. 2010, 65(2):812-826. 〈http://www.sciencedirect.com/science/article/pii/S000925090900637X〉.
34. Pfefferle L.D. Heterogeneous/homogeneous reactions and transport coupling for catalytic combustion systems. a review of model alternatives. Catal. Today 1995, 26(3-4):255-265. Selected papers presented at the International Workshop on Catalytic Combustion. 〈http://www.sciencedirect.com/science/article/pii/0920586195001477〉.
35. Quiceno R., Pérez-Ramírez J., Warnatz J., Deutschmann O. Modeling the high-temperature catalytic partial oxidation of methane over platinum gauze. detailed gas-phase and surface chemistries coupled with 3D flow field simulations. Appl. Catal. A: Gen. 2006, 303(2):166-176. 〈http://www.sciencedirect.com/science/article/B6TF5-4JJGB4N-2/2/e6bb7e0c60a2f10ede037a360e67c39f〉.
36. Raja L.L., Kee R.J., Deutschmann O., Warnatz J., Schmidt L.D. A critical evaluation of Navier-Stokes, boundary-layer, and plug-flow models of the flow and chemistry in a catalytic-combustion monolith. Catal. Today 2000, 59(1-2):47-60. 〈http://www.sciencedirect.com/science/article/B6TFG-4066STY-5/2/a46b7955eaee395453193ea7c4b9980d〉.
37. Ren Z., Pope S.B. Second-order splitting schemes for a class of reactive systems. J. Comput. Phys. 2008, 227(17):8165-8176. 〈http://www.sciencedirect.com/science/article/pii/S0021999108003057〉.
38. Rinnemo M., Deutschmann O., Behrendt F., Kasemo B. Experimental and numerical investigation of the catalytic ignition of mixtures of hydrogen and oxygen on platinum. Combust. Flame 1997, 111(4):312-326. 〈http://www.sciencedirect.com/science/article/pii/S0010218097000023〉.
39. Sa J., Fernandes D.L.A., Aiouache F., Goguet A., Hardacre C., Lundie D., Naeem W., Partridge W.P., Stere C. Spacims. spatial and temporal operando resolution of reactions within catalytic monoliths. Analyst 2010, 135:2260-2272. http://dx.doi.org/10.1039/C0AN00303D.
40. Salciccioli M., Stamatakis M., Caratzoulas S., Vlachos D. A review of multiscale modeling of metal-catalyzed reactions. mechanism development for complexity and emergent behavior. Chem. Eng. Sci. 2011, 66(19):4319-4355.〈http://www.sciencedirect.com/science/article/pii/S000925091100368X〉.
41. Schuurman Y. Aspects of kinetic modeling of fixed bed reactors. Catal. Today 2008, 138(1-2):15-20. Conference Paul Sabatier: Catalysis Contributions to Key Societal Challenges. 〈http://www.sciencedirect.com/science/article/pii/S0920586108001752〉.
42. Seyed-Reihani S.-A., Jackson G.S. Effectiveness in catalytic washcoats with multi-step mechanisms for catalytic combustion of hydrogen. Chem. Eng. Sci. 2004, 59(24):5937-5948. 〈http://www.sciencedirect.com/science/article/pii/S0009250904004646〉.
43. Sinev M.Y., Fattakhova Z., Lomonosov V., Gordienko Y.A. Kinetics of oxidative coupling of methane. bridging the gap between comprehension and description. J. Nat. Gas Chem. 2009, 18(3):273-287. 〈http://www.sciencedirect.com/science/article/pii/S1003995308601280〉.
44. Stansch, Z., 1995. Kinetische Untersuchung zur oxidativen Kupplung von Methan an einem La2O3/CaO-Katalysator (Ph.D. thesis), Ruhr-Universität Bochum (in German).
45. 3/CaO catalyst. Ind. Eng. Chem. Res. 1997, 36(7):2568-2579. 〈http://pubs.acs.org/doi/abs/10.1021/ie960562k〉.
46. Sun J., Thybaut J.W., Marin G.B. Microkinetics of methane oxidative coupling. Catal. Today 2008, 137(1):90-102. Recent Developments in Combinatorial Catalysis Research and High-Throughput Technologies. 〈http://www.sciencedirect.com/science/article/B6TFG-4SBYYH7-2/2/83ac857026d1413038920b1d034f98ce〉.
47. Taylor J.D., Allendorf M.D., McDaniel A.H., Rice S.F. In situ diagnostics and modeling of methane catalytic partial oxidation on pt in a stagnation-flow reactor. Ind. Eng. Chem. Res. 2003, 42(25):6559-6566. 〈http://pubs.acs.org/doi/abs/10.1021/ie020934r〉.
48. Urakawa A., Baiker A. Space-resolved profiling relevant in heterogeneous catalysis. Top. Catal. 2009, 52(10):1312-1322. http://dx.doi.org/10.1007/s11244-009-9312-3.
49. VDI, 2013. VDI Heat Atlas. Berlin, Heidelberg: Springer. pp. 551-614.
50. Vlachos D.G. A review of multiscale analysis: examples from systems biology, materials engineering, and other fluid-surface interacting systems. Advances in Chemical Engineering Multiscale Analysis. of Advances in Chemical Engineering, vol. 30 2005, 1-61. Academic Press, Amsterdam, The Netherlands, 〈http://www.sciencedirect.com/science/article/pii/S0065237705300019〉.
51. Warnatz J., Allendorf M.D., Kee R.J., Coltrin M.E. A model of elementary chemistry and fluid mechanics in the combustion of hydrogen on platinum surfaces. Combust. Flame 1994, 96(4):393-406. 〈http://www.sciencedirect.com/science/article/pii/0010218094901074〉.
52. Wolf D., Hohenberger M., Baerns M. External mass and heat transfer limitations of the partial oxidation of methane over a Pt/MgO catalyst consequences for adiabatic reactor operation. Ind. Eng. Chem. Res. 1997, 36(8):3345-3353. 〈http://pubs.acs.org/doi/abs/10.1021/ie960739a〉.
53. Yuan T., Lai Y.-H., Chang C.-K. Numerical studies of heterogeneous reaction in stagnation flows using one-dimensional and two-dimensional cartesian models. Combust. Flame 2008, 154(3):557-568. 〈http://www.sciencedirect.com/science/article/pii/S0010218008001958〉.