Computational investigation of the thermochemistry and kinetics of steam methane reforming over a multi-faceted nickel catalyst

Topics in Catalysis

Volumn 54, Issue 13-15, 2011, Pages 828-844

  Blaylock, D Wayne ^a,b   Zhu, Yi An ^c   Green, William H ^a  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b DOW CHEMICAL COMPANY   (United States)

^c EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Computational heterogeneous catalysis; Computational thermal chemistry; Nickel catalysts; Steam reforming of methane

Indexed keywords

COMPUTATIONAL HETEROGENEOUS CATALYSIS; COMPUTATIONAL INVESTIGATION; DISSOCIATIVE CHEMISORPTION; HIGH TEMPERATURE; LOW TEMPERATURES; MICROKINETIC MODELS; NICKEL CATALYST; NICKEL CATALYSTS; NICKEL SURFACES; PERIODIC BOUNDARY CONDITIONS; PLANE WAVE; RATE-LIMITING REACTION; STEAM REFORMING OF METHANE; STEP EDGE; THERMAL CHEMISTRY;

ADDITION REACTIONS; CATALYSIS; CATALYSTS; CHEMISORPTION; COMPUTATIONAL CHEMISTRY; COORDINATION REACTIONS; DENSITY FUNCTIONAL THEORY; METHANE; NICKEL; QUANTUM THEORY; REACTION INTERMEDIATES; SENSITIVITY ANALYSIS; STATISTICAL MECHANICS; STEAM; STEAM ENGINEERING; SURFACE REACTIONS; TEMPERATURE; THERMOCHEMISTRY; THERMODYNAMICS;

STEAM REFORMING;

EID: 80055034993     PISSN: 10225528     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11244-011-9704-z     Document Type: Article

References (46)

1. Solomon BD, Banerjee A (2006) A global survey of hydrogen energy research, development and policy. Energy Policy 34(7): 781-792 (Pubitemid 43141627)
2. US Department of Energy. Hydrogen Production Fact Sheet. 2006
3. Lægsgaard Jørgensen S, Nielsen PEH, Lehrmann P (1995) Steam reforming of methane in a membrane reactor. Catal Today 25(3-4):303-307
4. Chen Z, Yan Y, Elnashaie SSEHSSEH (2004) Catalyst deacti-vation and engineering control for steam reforming of higher hydrocarbons in a novel membrane reformer. Chem Eng Sci 59(10):1965-1978 (Pubitemid 38641237)
5. Blok K, Williams RH, Katofsky RE, Hendriks CA (1997) Hydrogen production from natural gas, sequestration of recovered CO2 in depleted gas wells and enhanced natural gas recovery. Energy 22(2-3):161-168
6. Shishkin M, Ziegler T (2009) Oxidation of H2, CH4, and CO molecules at the interface between Nickel and Yttria-Stabilized Zirconia: a theoretical study based on DFT. J Phys Chem C113(52):21667-21678
7. Mogensen D, Grunwaldt JD, Hendriksen PV, Dam-Johansen K, Nielsen JU (2010) Internal steam reforming in solid oxide fuel cells: status and opportunities of kinetic studies and their impact on modelling. J Power Sources 196(1):25-38
8. Ingram DB, Linic S (2009) First-principles analysis of the activity of transition and noble metals in the direct utilization of hydrocarbon fuels at solid oxide fuel cell operating conditions. J Electrochem Soc 156(12):B1457-B1465
9. Nørskov JK, Christensen CH (2006) Toward efficient hydrogen production at surfaces. Science 312(5778):1322-1323 (Pubitemid 43839530)
10. Sehested J (2006) Four challenges for nickel steam-reforming catalysts. Catal Today 111(1-2):103-110 (Pubitemid 41817434)
11. Pedernera MN, Pina J, Borio DO (2007) Kinetic evaluation of carbon formation in a membrane reactor for methane reforming. Chem Eng J 134(1-3):138-144 (Pubitemid 47321378)
12. Wei J, Iglesia E (2004) Isotopic and kinetic assessment of the mechanism of reactions of CH4 with CO2 or H2O to form synthesis gas and carbon on nickel catalysts. J Catal 224(2):370-383
13. Xu J, Froment GF (1989) Methane steam reforming, methanation and water-gas shift: I. Intrinsic kinetics. AIChE J 35(1):88-96
14. Aparicio LM (1997) Transient isotopic studies and microkinetic modeling of methane reforming over nickel catalysts. J Catal 165(2):262-274
15. Chen D, Lødeng R, Anundska°s A, Olsvik O, Holmen A (2001) Deactivation during carbon dioxide reforming of methane over Ni catalyst: microkinetic analysis. Chem Eng Sci 56(4):1371-1379
16. Dumesic JA, Rudd DF, Aparicio LM, Rekoske JE (1993) The microkinetics of heterogeneous catalysis. ACS Professional Reference Book, American Chemical Society, Washington, DC, p 315
17. Chen D, Lødeng R, Svendsen H, Holmen A (2010) Hierarchical multiscale modeling of methane steam reforming reactions. Industrial & Engineering Chemistry Research (in Print)
18. Jones G, Jakobsen JG, Shim SS, Kleis J, Andersson MP, Ross-meisl J, Abild-Pedersen F, Bligaard T, Helveg S, Hinnemann B, Rostrup-Nielsen JR, Chorkendorff I, Sehested J, Nørskov JK (2008) First principles calculations and experimental insight into methane steam reforming over transition metal catalysts. J Catal 259(1):147-160
19. Zhu Y-A, Chen D, Zhou X-G, Yuan W-K (2009) DFT studies of dry reforming of methane on Ni catalyst. Catal Today 148(3-4): 260-267
20. Nikolla E, Schwank J, Linic S (2009) Comparative study of the kinetics of methane steam reforming on supported Ni and Sn/Ni alloy catalysts: the impact of the formation of Ni alloy on chemistry. J Catal 263(2):220-227
21. Bengaard HS, Nørskov JK, Sehested J, Clausen BS, Nielsen LP, Molenbroek AM, Rostrup-Nielsen JR (2002) Steam reforming and graphite formation on Ni catalysts. J Catal 209(2):365-384
22. Wang S-G, Cao D-B, Li Y-W, Wang J, Jiao H (2006) CO2 reforming of CH4 on Ni(111): a density functional theory calculation. J Phys Chem B110(20):9976-9983 (Pubitemid 44020261)
23. Blaylock DW, Ogura T, Green WH, Beran GJO (2009) Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni(111) under realistic conditions. J Phys Chem C113(12):4898-4908
24. Kresse G, Hafner J (1993) Ab initio molecular dynamics of liquid metals. Phys Rev B 47(1):558-561
25. Kresse G, Furthmuller J (1996) Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6(1):15-50 (Pubitemid 126412269)
26. Kresse G, Furthmueller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54(16):11169-11186
27. Klink C, Olesen L, Besenbacher F, Stensgaard I, Laegsgaard E, Lang ND (1993) Interaction of C with Ni(100): Atom-resolved studies of the "clock" reconstruction. Phys Rev Lett 71(26):4350
28. Hammer B, Hansen LB, Nørskov JK (1999) Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys Rev B 59(11):7413
29. Hammer B, Nørskov JK (2000) Theoretical surface science and catalysis-calculations and concepts. In: Hammer B, Norskov JK (eds) Advances in catalysis, vol 45. Academic Press, New York, pp 71-129
30. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B50(24):17953
31. Henkelman G, Jonsson H (1999) A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives. J Chem Phy 111(15):7010-7022 (Pubitemid 129579526)
32. Henkelman G, Uberuaga BP, Jonsson H (2000) A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113(22):9901-9904 (Pubitemid 32076883)
33. Henkelman G. http://theory.cm.utexas.edu/vtsttools/dynmat/. Accessed Nov 2010
34. Li H, Zhao M, Jiang Q (2009) Cohesive energy of clusters referenced by Wulff construction. J Phys Chem C113(18):7594-7597
35. Greeley J, Rossmeisl J, Hellmann A, Nørskov JK (2007) Theoretical trends in particle size effects for the oxygen reduction reaction. Z Phys Chem 221(9-10):1209-1220
36. Honkala K, Hellman A, Remediakis IN, Logadottir A, Carlsson A, Dahl S, Christensen CH, Nørskov JK (2005) Ammonia synthesis from first-principles calculations. Science 307(5709):555-558 (Pubitemid 40165675)
37. Jiang Q, Lu HM, Zhao M (2004) Modelling of surface energies of elemental crystals. J Phys Condens Matter 16(4):521-530
38. Cwiklik L (2007) Influence of surface diffusion on catalytic reactivity of spatially inhomogeneous surfaces-mean-field modeling. Chem Phys Lett 449(4-6):304-308 (Pubitemid 350160620)
39. Lapujoulade J, Neil KS (1972) Chemisorption of hydrogen on the (111) plane of nickel. J Chem Phys 57(8):3535-3545
40. Lapujoulade J, Neil KS (1973) Hydrogen adsorption on Ni (100). Surf Sci 35:288-301
41. Stuckless JT, Al-Sarraf N, Wartnaby C, King DA (1993) Calo-rimetric heats of adsorption for CO on nickel single crystal surfaces. J Chem Phys 99(3):2202-2212
42. Stuckless JT, Wartnaby CE, Al-Sarraf N, Dixon-Warren SJB, Kovar M,KingDA(1997)Oxygenchemisorptionand oxidefilmgrowthon Ni{100}, {110}, and {111}: Sticking probabilities and microcalo-rimetric adsorption heats. J Chem Phys 106(5):2012-2030
43. Liu Z-P, Hu P (2003) General rules for predicting where a catalytic reaction should occur on metal surfaces: a density functional theory study of C-H and C-O bond breaking/making on flat, stepped, and kinked metal surfaces. J Am Chem Soc 125(7): 1958-1967 (Pubitemid 36232588)
44. Jiang T, Mowbray DJ, Dobrin S, Falsig H, Hvolbæk B, Bligaard T, Nørskov JK (2009) Trends in CO oxidation rates for metal nanoparticles and close-packed, stepped, and kinked surfaces. J Phys Chem C 113(24):10548-10553
45. Jakobsen JG, Joergensen TL, Chorkendorff I, Sehested J (2010) Steam and CO2 reforming of methane over a Ru/ZrO2 catalyst. Appl Catal A377(1-2):158-166
46. Dooling DJ, Broadbelt LJ (2001) Microkinetic models and dynamic Monte Carlo simulations of nonuniform catalytic systems. AIChE J 47(5):1193-1202