Theoretical analysis of hydrogen spillover mechanism on carbon nanotubes

Frontiers in Chemistry

Volumn 3, Issue FEB, 2015, Pages

  Juarez Mosqueda, Rosalba ^a   Mavrandonakis, Andreas ^a   Kuc, Agnieszka B ^a   Pettersson, Lars G M ^b   Heine, Thomas ^a  

^a JACOBS UNIVERSITY BREMEN   (Germany)

^b ALBANOVA UNIVERSITY CENTER   (Sweden)

Author keywords

Carbon nanotube; Circumcoronene; DFT; Hydrogen spillover; Hydrogen storage; Pt catalyst

Indexed keywords

EID: 84969257800     PISSN: None     EISSN: 22962646     Source Type: Journal    
DOI: 10.3389/fchem.2015.00002     Document Type: Article

References (50)

1. Ahlrichs, R., Bär, M., Häser, M., Horn, H., and Kölmel, C. (1989). Electronic structure calculations on workstation computers: the program system turbomole. Chem. Phys. Lett. 162, 165-169. doi: 10.1016/0009-2614(89)85118-8
2. Andree, A., Lay, M. L., Zecho, T., and Küpper, J. (2006). Pair formation and clustering of D on the basal plane of graphite. Chem. Phys. Lett. 425, 99-104. doi: 10.1016/j.cplett.2006.05.015
3. Becher, M., Haluska, M., Hirscher, M., Quintel, A., Skakalova, V., Dettlaff-Weglikovska, U., et al. (2003). Hydrogen storage in carbon nanotubes. C. R. Phys. 4, 1055-1062. doi: 10.1016/S1631-0705(03)00107-5
4. Bhowmick, R., Rajasekaran, S., Friebel, D., Beasley, C., Jiao, L., Ogasawara, H., Dai, H., et al. (2011). Hydrogen spillover in pt-single-walled carbon nanotube composites: formation of stable C-H bonds. J. Am. Chem. Soc. 133, 5580-5586. doi: 10.1021/ja200403m
5. Bonfanti, M., Martinazzo, R., Tantardini, G. F., and Ponti, A. (2007). Physisorption and Diffusion of Hydrogen atoms on graphite from correlated calculations on the H-Coronene model system. J. Phys. Chem. C 111, 5825-5829. doi: 10.1021/jp070616b
6. Chen, C.-H., and Huang, C.-C. (2007). Hydrogen storage by KOH-modified multi-walled carbon nanotubes. Int. J. Hydrogen Energy 32, 237-246. doi: 10.1016/j.ijhydene.2006.03.010
7. Chen, C.-H., and Huang, C.-C. (2008). Enhancement of hydrogen spillover onto carbon nanotubes with defect feature. Microporous Mesoporous Mater 109, 549-559. doi: 10.1016/j.micromeso.2007.06.003
8. Chen, H., and Yang, R. T. (2010). Catalytic effects of TiF3 on hydrogen spillover on Pt/Carbon for hydrogen storage. Langmuir 26, 15394-15398. doi: 10.1021/la100172b
9. Chen, L., Cooper, A. C., Pez, G. P., and Cheng, H. (2007a). Mechanistic study on hydrogen spillover onto graphitic carbon materials. J. Phys. Chem. C 111, 18995-19000. doi: 10.1021/jp074920g
10. Chen, L., Cooper, A. C., Pez, G. P., and Cheng, H. (2007b). Density functional study of sequential H2 dissociative chemisorption on a Pt6 cluster. J. Phys. Chem. C 111, 5514-5519. doi: 10.1021/jp070181s
11. Chen, L., Zhou, C.-G., Wu, J.-P., and Cheng, H.-S. (2009). Hydrogen adsorption and desorption on the Pt and Pd subnano clusters-a review. Front. Phys. China 4, 356-366. doi: 10.1007/s11467-009-0050-6
12. Cheng, H., Chen, L., Cooper, A. C., Sha, X., and Pez, G. P. (2008). Hydrogen spillover in the context of hydrogen storage using solid-state materials. Energy Environ. Sci. 1, 338-354. doi: 10.1039/B807618A
13. Conner, W. C., and Falconer, J. L. (1995). Spillover in heterogeneous catalysis. Chem. Rev. 95, 759-788. doi: 10.1021/cr00035a014
14. Eichkorn, K., Weigend, F., Treutler, O., and Ahlrichs, R. (1997). Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials. Theor. Chem. Acc. 97, 119-124.
15. Gao, X., Wang, Y., Liu, X., Chan, T.-L., Irle, S., Zhao, Y., et al. (2011). Regioselectivity control of graphene functionalization by ripples. Phys. Chem. Chem. Phys. 13, 19449-19453. doi: 10.1039/C1CP22491C
16. Ghorbani-Asl, M., Zibouche, N., Wahiduzzaman, M., Oliveira, A. F., Kuc, A., and Heine, T. (2013). Electromechanics in MoS2 and WS2: nanotubes vs. monolayers. Sci. Rep. 3, 1-5. doi: 10.1038/srep02961
17. Gomez, T., Florez, E., Rodriguez, J. A., and Illas, F. (2011). Reactivity of transition metals (Pd, Pt, Cu, Ag, Au) toward molecular hydrogen dissociation: extended surfaces versus particles supported on TiC(001) or small is not always better and large is not always bad. J. Phys. Chem. C 115, 11666-11672. doi: 10.1021/jp2024445
18. Han, S. S., Jung, H., Jung, D. H., Choi, S.-H., and Park, N. (2012). Stability of hydrogenation states of graphene and conditions for hydrogen spillover. Phys. Rev. B 85:155408. doi: 10.1103/PhysRevB.85.155408
19. Hohenberg, P., and Kohn, W. (1964). Inhomogeneous electron gas. Phys. Rev. 136, B864-B871. doi: 10.1103/PhysRev.136.B864
20. Hornekær, L., Rauls, E., Xu, W., Šljivanèanin, Ž., Otero, R., Stensgaard, I., et al. (2006b). Clustering of chemisorbed H(D) atoms on the graphite (0001) surface due to preferential sticking. Phys. Rev. Lett. 97: 186102. doi: 10.1103/PhysRevLett.97.186102
21. Hornekær, L., Sljivancanin, Z., Xu, W., Otero, R., Rauls, E., Stensgaard, I., et al. (2006a). Metastable structures and recombination pathways for atomic hydrogen on the graphite (0001) surface. Phys. Rev. Lett. 96:156104. doi: 10.1103/PhysRevLett.96.156104
22. Jeloaica, L., and Sidis, V. (1999). (DFT) investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface. Chem. Phys. Lett. 300, 157-162. doi: 10.1016/S0009-2614(98)01337-2
23. Kohn, W., and Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133-A1138. doi: 10.1103/PhysRev, 0.140.A.1133
24. Lachawiec, A. J., Qi, G., and Yang, R. T. (2005). Hydrogen storage in nanostructured carbons by spillover: bridge-building enhancement. Langmuir 21, 11418-11424. doi: 10.1021/la051659r
25. Li, Y., and Yang, R. T. (2006a). Hydrogen storage in metal-organic frameworks by bridged hydrogen spillover. J. Am. Chem. Soc. 128, 8136-8137. doi: 10.1021/ja061681m
26. Li, Y., and Yang, R. T. (2006b). Significantly enhanced hydrogen storage in metal-organic frameworks via spillover. J. Am. Chem. Soc. 128, 726-727. doi: 10.1021/ja056831s
27. Liu, Y.-Y., Zeng, J.-L., Zhang, J., Xu, F., and Sun, L.-X. (2007). Improved hydrogen storage in the modified metal-organic frameworks by hydrogen spillover effect. Int. J. Hydrogen Energy 32, 4005-4010. doi: 10.1016/j.ijhydene.2007.04.029
28. Lueking, A. D., and Yang, R. T. (2004). Hydrogen spillover to enhance hydrogen storage-study of the effect of carbon physicochemical properties. Appl. Catal. A 265, 259-268. doi: 10.1016/j.apcata.2004.01.019
29. Lueking, A., and Yang, R. T. (2003). Hydrogen storage in carbon nanotubes: residual metal content and pretreatment temperature. AIChE J. 49, 1556-1568. doi: 10.1002/aic.690490619
30. Marella, M., and Tomaselli, M. (2006). Synthesis of carbon nanofibers and measurements of hydrogen storage. Carbon 44, 1404-1413. doi: 10.1016/j.carbon.2005.11.020
31. Meregalli, V., and Parrinello, M. (2001). Review of theoretical calculations of hydrogen storage in carbon-based materials. Appl. Phys. A 72, 143-146. doi: 10.1007/s003390100789
32. Mitchell, P. C. H., Ramirez-Cuesta, A. J., Parker, S. F., and Tomkinson, J. (2003a). Inelastic neutron scattering in spectroscopic studies of hydrogen on carbon-supported catalysts-experimental spectra and computed spectra of model systems. J. Mol. Struct. 651-653, 781-785. doi: 10.1016/S0022-2860(03)00124-8
33. Mitchell, P. C. H., Ramirez-Cuesta, A. J., Parker, S. F., Tomkinson, J., and Thompsett, D. (2003b). Hydrogen spillover on carbon-supported metal catalysts studied by inelastic neutron scattering. Surface vibrational states and hydrogen riding modes. J. Phys. Chem. B 107(28), 6838-6845. doi: 10.1021/jp0277356
34. Nikitin, A., Li, X., Zhang, Z., Ogasawara, H., Dai, H., and Nilsson, A. (2008). Hydrogen storage in carbon nanotubes through the formation of stable C-H bonds. Nano Lett. 8, 162-167. doi: 10.1021/nl072325k
35. Nikitin, A., Ogasawara, H., Mann, D., Denecke, R., Zhang, Z., Dai, H., Cho, K., et al. (2005). Hydrogenation of single-walled carbon nanotubes. Phys. Rev. Lett. 95, 225507. doi: 10.1103/PhysRevLett.95.225507
36. Perdew, J. P., Burke, K., and Ernzerhof, M. (1996). Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865-3868. doi: 10.1103/PhysRevLett.77.3865
37. Psofogiannakis, G. M., and Froudakis, G. E. (2009). DFT study of the hydrogen spillover mechanism on Pt-Doped graphite. J. Phys. Chem. C 113, 14908-14915. doi: 10.1021/jp902987s
38. Saito, R., Dresselhaus, G., and Dresselhaus, M. S. (2000). Trigonal wraping effect of carbon nanotubes. Phys. Rev. B, 61, 2981-2985. doi: 10.1103/PhysRevB.61.2981
39. Sebetci, A. (2006). A density functional study of bare and hydrogenated platinum clusters. Chem. Phys. 331, 9-18. doi: 10.1016/j.chemphys.2006.09.037
40. Somorjai, G. A. (1994). Introduction to Surface Chemistry and Catalysis. New York, NY: Wiley-Interscience.
41. Tibbetts, G. G., Meisner, G. P., and Olk, C. H. (2001). Hydrogen storage capacity of carbon nanotubes, filaments, and vapor-grown fibers. Carbon 39, 2291-2301. doi: 10.1016/S0008-6223(01)00051-3
42. Triguero, L., Pettersson, L. G. M., Minaev, B., and Ågren, H. (1998). Spin Uncoupling in Surface Chemisorption of unsaturated hydrocarbons. J. Chem. Phys. 108, 1193-1205
43. White, C. T., and Todorov, T. N. (1998). Carbon nanotubes as long ballistic conductors. Nature 393, 240-242.
44. Wu, H.-Y., Fan, X., Kuo, J.-L., and Deng, W.-Q. (2011). DFT study of hydrogen storage by spillover on graphene with boron substitution. J. Phys. Chem. C 115, 9241-9249. doi: 10.1021/jp200038b
45. Yang, F. H., Lachawiec, A. J., and Yang, R. T. (2006). Adsorption of spillover hydrogen atoms on single-wall carbon nanotubes. J. Phys. Chem. B 110, 6236-6244. doi: 10.1021/jp056461u
46. Yang, R. T., and Wang, Y. (2009). Catalyzed hydrogen spillover for hydrogen storage. J. Am. Chem. Soc. 131, 4224-4226. doi: 10.1021/ja808864r
47. Yildirim, T., Gülseren, O., and Ciraci, S. (2001). Exohydrogenated single-wall carbon nanotubes. Phys. Rev. B 64:075404 doi: 10.1103/PhysRevB.64.075404
48. Zacharia, R., Rather, S., Hwang, S. W., and Nahm, K. S. (2007). Spillover of physisorbed hydrogen from sputter-deposited arrays of platinum nanoparticles to multi-walled carbon nanotubes. Chem. Phys. Lett. 434, 286-291. doi: 10.1016/j.cplett.2006.12.022
49. Zhou, C., Wu, J., Nie, A., Forrey, R. C., Tachibana, A., and Cheng, H. (2007). On the sequential hydrogen dissociative chemisorption on small platinum clusters: a density functional theory study. J. Phys. Chem. C 111, 12773-12778. doi: 10.1021/jp073597e
50. Zieliñski, M., Wojcieszak, R., Monteverdi, S., Mercy, M., and Bettahar, M. M. (2007). Hydrogen storage in nickel catalysts supported on activated carbon. Int. J. Hydrogen Energy 32, 1024-1032. doi: 10.1016/j.ijhydene.2006.07.004