First-principles study of carbon diffusion in bulk nickel during the growth of fishbone-type carbon nanofibers

Carbon

Volumn 45, Issue 1, 2007, Pages 21-27

  Zhu, Yi An ^a   Dai, Ying Chun ^a   Chen, De ^b   Yuan, Wei Kang ^a  

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

^b NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; FERROMAGNETIC MATERIALS; MAGNETIC MOMENTS; NICKEL; PARAMAGNETIC MATERIALS; SURFACE MORPHOLOGY;

DIFFUSION ENERGY; FIRST-PRINCIPLES STUDY; INITIO PLANE WAVE; OCTAHEDRAL SITES;

CARBON NANOFIBERS;

EID: 34347357617     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2006.08.015     Document Type: Article

References (45)

1. Rodriguez N.M. A review of catalytically grown carbon nanofibers. J Mater Res 8 12 (1993) 3233-3250
2. De-Jong K.P., and Geus J.W. Carbon nanofibers: catalytic synthesis and applications. Catal Rev Sci Eng 42 4 (2000) 481-510
3. Sui Z.J., Zhou J.H., Dai Y.C., and Yuan W.K. Oxidative dehydrogenation of propane over catalysts based on carbon nanofibers. Catal Today 106 1-4 (2005) 90-94
4. Salman F., Park C., and Baker R.T.K. Hydrogenation of crotonaldehyde over graphite nanofiber supported nickel. Catal Today 53 3 (1999) 385-394
5. Toebes M.L., Prinsloo F.F., Bitter J.H., Van-Dillen A.J., and De-Jong K.P. Influence of oxygen-containing surface groups on the activity and selectivity of carbon nanofiber-supported ruthenium catalysts in the hydrogenation of cinnamaldehyde. J Catal 214 1 (2003) 78-87
6. Lueking A.D., Yang R.T., Rodriguez N.M., and Baker R.T.K. Hydrogen storage in graphite nanofibers: effect of synthesis catalyst and pretreatment conditions. Langmuir 20 3 (2004) 714-721
7. Lupu D., Birs A.R., Misan I., Jianu A., Holzhuter G., and Burkel E. Hydrogen uptake by carbon nanofibers catalyzed by palladium. Int J Hydrogen Energy 29 1 (2004) 97-102
8. Bessel C.A., Laubernds K., Rodriguez N.M., and Baker R.T.K. Graphite nanofibers as an electrode for fuel cell applications. J Phys Chem B 105 6 (2001) 1115-1118
9. Lozano K., and Barrera E.V. Nanofiber-reinforced thermoplastic composites. I: Thermoanalytical and mechanical analyses. J Appl Polym Sci 79 1 (2001) 125-133
10. Abrahamson J. The surface energies of graphite. Carbon 11 4 (1973) 337-362
11. Klein D.J., and Bytautas L. Graphitic edges and unpaired π-electron spins. J Phys Chem A 103 26 (1999) 5196-5210
12. Seo K., Kim C., Kim B., Lee Y.H., and Song K. Growth energetics of single-wall carbon nanotubes with carbon monoxide. J Phys Chem B 108 14 (2004) 4308-4313
13. Lee Y.H., Kim S.G., and Tománek D. Catalytic growth of single-wall carbon nanotubes: an ab initio study. Phys Rev Lett 78 12 (1997) 2393-2396
14. Rodriguez N.M., Chambers A., and Baker R.T.K. Catalytic engineering of carbon nanostructures. Langmuir 11 10 (1995) 3862-3866
15. Fenelonov V.B., Derevyankin A.Y., Okkel L.G., Avdeeva L.B., Zaikovskii V.I., Moroz E.M., et al. Structure and texture of filamentous carbons produced by methane decomposition on Ni and Ni-Cu catalysts. Carbon 35 8 (1997) 1129-1140
16. Shaikhutdinov S.K., Zaikovskii V.I., and Avdeeva L.B. Coprecipitated Ni-alumina and Ni-Cu-alumina catalysts of methane decomposition and carbon deposition. III: Morphology and surface structure of the carbon filaments. Appl Catal 148 1 (1996) 123-133
17. Baker R.T.K., Barber M.A., Harris P.S., Feates F.S., and Waite R.J. Nucleation and growth of carbon deposits from the nickel catalyzed decomposition of acetylene. J Catal 26 1 (1972) 51-62
18. Trimm D.L. Formation and removal of coke from nickel catalyst. Catal Rev Sci Eng 16 2 (1977) 155-189
19. Helveg S., López-Cartes C., Sehested J., Hansen P.L., Clausen B.S., Rostrup-Nielsen J.R., et al. Atomic-scale imaging of carbon nanofibre growth. Nature 427 6973 (2004) 426-429
20. Cui H.T., Yang X.J., Simpson M.L., Lowndes D.H., and Varela M. Initial growth of vertically aligned carbon nanofibers. Appl Phys Lett 84 20 (2004) 4077-4079
21. Avdeeva L.B., Goncharova O.V., Kochubey D.I., Zaikovskii V.I., Plyasova L.M., Novgorodov B.N., et al. Coprecipitated Ni-alumina and Ni-Cu-alumina catalysts of methane decomposition and carbon deposition. II: Evolution of the catalysts in reaction. Appl Catal A 141 1-2 (1996) 117-129
22. Siegel D.J., and Hamilton J.C. First-principles study of the solubility, diffusion, and clustering of C in Ni. Phys Rev B 68 (2003) 094105-1-094105-7
23. Abild-Pedersen F., Nørskov J.K., Rostrup-Nielsen J.R., Sehested J., and Helveg S. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations. Phys Rev B 73 (2006) 115419-1-115419-13
24. Kresse G., and Hafner J. Ab initio molecular dynamics for open-shell transition metals. Phys Rev B 48 17 (1993) 13115-13118
25. Kresse G., and Furthmüller J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6 1 (1996) 15-50
26. Kresse G., and Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54 16 (1996) 11169-11186
27. Blöchl P.E. Projector augmented-wave method. Phys Rev B 50 24 (1994) 17953-17979
28. Perdew J.P., Burke K., and Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 77 18 (1996) 3865-3868
29. Monkhorst H.J., and Pack J.D. Special points for Brillouin-zone integrations. Phys Rev B 13 12 (1976) 5188-5192
30. Methfessel M., and Paxton A.T. High-precision sampling for Brillouin zone integration in metals. Phys Rev B 40 6 (1989) 3616-3621
31. Jónsson H., Mills G., and Jacobsen K.W. Nudged elastic band method for finding minimum energy paths of transitions. In: Beren B.J., Ciccitti G., and Coker D.F. (Eds). Classical and quantum dynamics in condensed phase simulations (1998), World Scientific, Singapore 385-404
32. Henkelman G., Uberuaga B.P., and Jónsson H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J Chem Phys 113 22 (2000) 9901-9904
33. Henkelman G., and Jónsson H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. J Chem Phys 113 22 (2000) 9978-9985
34. Della-Valle R.G., and Andersen H.C. Molecular dynamics simulation of silica liquid and glass. J Chem Phys 97 4 (1992) 2682-2689
35. Da-Silva J.L.F., Stampfl C., and Scheffler M. Adsorption of Xe atoms on metal surfaces: new insights from first-principles calculations. Phys Rev Lett 90 (2003) 066104-1-066104-14
36. Jiang D.E., and Carter E.A. Carbon dissolution and diffusion in ferrite and austenite from first principles. Phys Rev B 67 (2003) 214103-1-214103-11
37. Numakura H., Kashiwazaki K., Yokoyama H., and Koiwa M. Anelastic relaxation due to interstitial solute atoms in face-centred cubic metals. J Alloys Compd 310 1-2 (2000) 344-350
38. Ducati C., Alexandrou I., Chhowalla M., Robertson J., and Amaratunga G.A.J. The role of the catalytic particle in the growth of carbon nanotubes by plasma enhanced chemical vapor deposition. J Appl Phys 95 11 (2004) 6387-6391
39. Yang R.T., and Chen J.P. Mechanism of carbon filament growth on metal catalysts. J Catal 115 1 (1989) 52-64
40. Massalski T.B. Binary alloy phase diagrams (1990), ASM International, Materials Park, OH
41. Martin T.P. Large clusters of atoms and molecules (1996), Kluwer, Dordrecht
42. Kalibaeva G., Vuilleumier R., Meloni S., Alavi A., Ciccotti G., and Rosei R. Ab initio simulation of carbon clustering on an Ni(1 1 1) surface: a model of the poisoning of nickel-based catalysts. J Phys Chem B 110 8 (2006) 3638-3646
43. Rostrup-Nielsen J., and Trimm D.L. Mechanism of carbon formation on nickel-containing catalysts. J Catal 48 1-3 (1977) 155-165
44. Kamakoti P., Morreale B.D., Ciocco M.V., Howard B.H., Killmeyer R.P., Cugini A.V., and Sholl D.S. Science 307 5709 (2005) 569-573
45. Hofmann S., Csányi G., Ferrari A.C., Payne M.C., and Robertson J. Surface diffusion: the low activation energy path for nanotube growth. Phys Rev Lett 95 (2005) 036101-1-036101-4