Study on carbon deposition associated with catalytic CH4 reforming by using density functional theory

Fuel

Volumn 113, Issue , 2013, Pages 712-718

  Liu, Hongyan ^a,b,c   Wang, Baojun ^c   Fan, Maohong ^a   Henson, Neil ^d   Zhang, Yulong ^e   Towler, Brian Francis ^a   Gordon Harris, H ^a  

^a UNIVERSITY OF WYOMING   (United States)

^b SHANXI DATONG UNIVERSITY   (China)

^c TAIYUAN UNIVERSITY OF TECHNOLOGY   (China)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

^e WESTERN RESEARCH INSTITUTE   (United States)

Author keywords

Carbon deposition; Catalytic CH4 reforming; Density functional theory

Indexed keywords

ADSORPTION ENERGIES; CARBON DEPOSITION; CATALYST SURFACES; D-BAND CENTERS; LINEAR CORRELATION; REACTION ENERGY; REFORMING CATALYST;

ACTIVATION ENERGY; ADSORPTION; BIMETALS; CARBON; CARBON DIOXIDE; DENSITY FUNCTIONAL THEORY; DEPOSITION; DISSOCIATION; NICKEL;

CATALYSTS;

EID: 84880558226     PISSN: 00162361     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fuel.2013.06.022     Document Type: Article

References (49)

1. 3 catalysts J Catal 204 2001 89 97 (Pubitemid 33141793)
2. J. Xu, and M. Saeys Improving the coking resistance of Ni-based catalysts by promotion with subsurface boron J Catal 242 2006 217 226 (Pubitemid 44067024)
3. 3 catalysts from organometallic precursors J Catal 194 2000 424 430
4. 4 over Ni-alumina aerogel catalysts Appl Catal A 197 2000 191 200
5. 2 J Catal 197 2001 34 42 (Pubitemid 32097874)
6. 2 conversion and utilization, In: ACS symposium series; Washington DC: American Chemical Society; 2010.
7. S.C. Tsang, J.B. Claridge, and M.L.H. Green Recent advances in the conversion of methane to synthesis gas Catal Today 23 1995 3 15
8. 2O to form synthesis gas and carbon on nickel catalysts J Catal 224 2004 370 383
9. J.A. Lercher, J.H. Bitter, W. Hally, W. Niessen, and K. Seshan Design of stable catalysts for methane-carbon dioxide reforming Stud Surf Sci Catal 101 1996 463 473
10. 2 to syngas reaction React Kinet Catal Lett 69 2000 325 329 (Pubitemid 33067419)
11. J.R. Rostrup-Nielsen Sulfur-passivated nickel catalysts for carbon-free steam reforming of methane J Catal 85 1984 31 43
12. 2 reforming of methane: activity and metal-support interaction J Mol Catal A 299 2009 44 52
13. 2 catalysts promoted with La and Ce oxides J Catal 194 2000 240 249
14. K. Persson, A.K. Ersson, N. Jansson, and S.J. Iverlund Influence of co-metals on bimetallic palladium catalysts for methane combustion J Catal 231 2005 139 150
15. V. Ponec Alloy catalysts: the concepts Appl Catal A 222 2001 31 45 (Pubitemid 34089134)
16. B. Pawelec, R. Mariscal, R.M. Navarro, S. van Bokhorst, S. Rojas, and J.L.G. Fierro Hydrogenation of aromatics over supported Pt-Pd catalysts Appl Catal A 225 2002 223 237 (Pubitemid 34065252)
17. B. Coq, and F. Figueras Bimetallic palladium catalysts: influence of the co-metal on the catalyst performance J Mol Catal A 173 2001 117 134
18. F. Besenbacher, I. Chorkendorff, B.S. Clausen, B. Hammer, A.M. Molenbroek, and J.K. Nørskov Design of a surface alloy catalyst for steam reforming Science 279 1998 1913 1915 (Pubitemid 28168642)
19. A.M. Molenbroek, J.K. Nørskov, and B.S. Clausen Structure and reactivity of Ni-Au nanoparticle catalysts J Phys Chem B 105 2001 5450 5458
20. D. Liu, W.N.E. Cheo, Y.W.Y. Lim, A. Borgna, R. Lau, and Y. Yang A comparative study on catalyst deactivation of nickel and cobalt incorporated MCM-41 catalysts modified by platinum in methane reforming with carbon dioxide Catal Today 154 2010 229 236
21. H.W. Chen, C.Y. Wang, C.H. Yu, L.T. Tseng, and P.H. Liao Carbon dioxide reforming of methane reaction catalyzed by stable nickel copper catalysts Catal Today 97 2004 173 180
22. J. Zhang, H. Wang, and A.K. Dalai Development of stable bimetallic catalysts for carbon dioxide reforming of methane J Catal 249 2007 300 310 (Pubitemid 47016503)
23. 3 catalysts: A theoretical study J Phys Chem C 115 2011 19811 19818
24. H. Liu, R. Zhang, F. Ding, R. Yan, B. Wang, and K. Xie A first-principles study of C+O reaction on NiCo (111) surface Appl Surf Sci 257 2011 9455 9460
25. 3 catalysts: a computational study Appl Catal B 126 2002 108 120
26. D.A. Hansgen, D.G. Vlachos, and J.G. Chen Using first principles to predict bimetallic catalysts for the ammonia decomposition reaction Nat Chem 2 2010 484 489
27. 4 dissociation on NiCo (111) surface: a first-principles study Appl Surf Sci 257 2011 8955 8964
28. 4 dissociation on NiCu catalyst: a first-Principles study Appl Surf Sci 258 2012 8177 8184
29. 4 on Fe (111) surface J Taiyuan Univ Technol 43 319-324 2012 328
30. V. Shah, T. Li, K.L. Baumert, H. Cheng, and D.S. Sholl A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory Surf Sci 537 2003 217 227
31. 4 dissociation on Ni surfaces: density functional theoretical study Surf Sci 600 2006 3226 3234 (Pubitemid 44279765)
32. H. Stig, L.-C. Carlos, S. Jens, L.H. Poul, S.C. Bjerne, and R.R.-N. Jens Atomic-scale imaging of carbon nanofibre growth Nature 427 2004 426 429
33. T.A. Halgren, and W.N. Lipscomb The synchronous-transit method for determining reaction pathways and locating molecular transition states Chem Phys Lett 49 1977 225 232
34. B. Hammer, and J.K. Nørskov Electronic factors determining the reactivity of metal surfaces Surf Sci 343 1995 211 220
35. M. Mavrikakis, B. Hammer, and J.K. Nørskov Effect of strain on the reactivity of metal surfaces Phys Rev Lett 81 1998 2819
36. F. Abild-Pedersen, J. Greeley, F. Studt, J. Rossmeisl, T.R. Munter, and P.G. Moses Scaling properties of adsorption energies for hydrogen-containing molecules on transition-metal surfaces Phys Rev Lett 99 2007 016105 016108
37. J. Li, E. Croiset, and L. Ricardez-Sandoval Methane dissociation on Ni (100), Ni (111), and Ni (553): a comparative density functional theory study J Mol Catal A 365 2012 103 114
38. S. Takenaka, Y. Orita, H. Matsune, E. Tanabe, and M. Kishida Structures of silica-supported Co catalysts prepared using microemulsion and their catalytic performance for the formation of carbon nanotubes through the decomposition of methane and ethylene J Phys Chem C 111 2007 7748 7756 (Pubitemid 46918269)
39. 4 decomposition and filamentous carbon formation on supported Co catalysts J Catal 231 2005 354 364
40. J.D. Wood, S.W. Schmucker, A.S. Lyons, E. Pop, and J.W. Lyding Effects of polycrystalline Cu substrate on graphene growth by chemical vapor deposition Nano Lett 11 2011 4547 4554
41. A. Tanaka, S.H. Yoon, and I. Mochida Preparation of highly crystalline nanofibers on Fe and Fe-Ni catalysts with a variety of graphene plane alignments Carbon 42 2004 591 597
42. J.H. Zhou, Z.J. Sui, P. Li, D. Chen, Y.C. Dai, and W.K. Yuan Structural characterization of carbon nanofibers formed from different carbon-containing gases Carbon 44 2006 3255 3262 (Pubitemid 44634407)
43. D. Li Methane catalytic cracking of nickel- and iron-based catalyst 2009 Tianjin University Tianjin
44. Y.H. Chin, D.L. King, H.S. Roh, Y. Wang, and S.M. Heald Structure and reactivity investigations on supported bimetallic Au-Ni catalysts used for hydrocarbon steam reforming J Catal 244 2006 153 162 (Pubitemid 44666855)
45. 4 dissociation on gold-alloyed Ni (111) surface J Nat Gas Chem 20 2011 611 617
46. 4 dissociation and C diffusion during Ni/Fe-catalyzed carbon nanofiber growth: a density functional theory study J Chem Phys 134 2011 134704/1 134704/12
47. Y.A. Zhu, D. Chen, X.G. Zhou, and W.K. Yuan DFT studies of dry reforming of methane on Ni catalyst Catal Today 148 2009 260 270
48. 2-induced CO dissociation on nickel surfaces J Catal 255 2008 6 19
49. 2/CO mixtures over the Group VIII metals: V. The catalytic behavior of silica-supported metals J Catal 50 1977 228 236