New Ti-decorated B 40 fullerene as a promising hydrogen storage material

Scientific Reports

Volumn 5, Issue , 2015, Pages

  Dong, Huilong ^a   Hou, Tingjun ^a   Lee, Shuit Tong ^a   Li, Youyong ^a  

^a SOOCHOW UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84929000890     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep09952     Document Type: Article

References (47)

1. Schlapbach, L. & Zuttel, A. Hydrogen-storage materials for mobile applications. Nature 414, 353-358 (2001).
2. Edwards, P. P., Kuznetsov, V. L., David, W. I. & Brandon, N. P. Hydrogen and fuel cells: towards a sustainable energy future. Energ. Policy 36, 4356-4362 (2008).
3. Fakiolu, E., Yurum, Y. & Nejat Vezirolu, T. A review of hydrogen storage systems based on boron and its compounds. Int. J. Hydrogen Energ. 29, 1371-1376 (2004).
4. Orimo, S.-i., Nakamori, Y., Eliseo, J. R., Zuttel, A. & Jensen, C. M. Complex hydrides for hydrogen storage. Chem. Rev. 107, 4111-4132 (2007).
5. Zuttel, A. et al. Hydrogen storage properties of LiBH4. J. Alloys Compd. 356-357, 515-520 (2003).
6. Li, H.-W., Yan, Y., Orimo, S.-I., Zuttel, A. & Jensen, C. M. Recent progress in metal borohydrides for hydrogen storage. Energies 4, 185-214 (2011).
7. Jena, P. Materials for hydrogen storage: past, present, and future. J. Phys. Chem. Lett. 2, 206-211 (2011).
8. Umegaki, T. et al. Boron-and nitrogen-based chemical hydrogen storage materials. Int. J. Hydrogen Energ. 34, 2303-2311 (2009).
9. Szwacki, N. G., Sadrzadeh, A. & Yakobson, B. I. B80 fullerene: an Ab Initio prediction of geometry, stability, and electronic structure. Phys. Rev. Lett. 98, 166804 (2007).
10. Szwacki, N. G. Boron fullerenes: a first-principles study. Nanoscale Res. Lett. 3, 49-54 (2008).
11. Sheng, X.-L., Yan, Q.-B., Zheng, Q.-R. & Su, G. Boron fullerenes B 32 + 8k with four-membered rings and B 32 solid phases: geometrical structures and electronic properties. Phys. Chem. Chem. Phys. 11, 9696-9702 (2009).
12. Wang, L., Zhao, J., Li, F. & Chen, Z. Boron fullerenes with 32-56 atoms: Irregular cage configurations and electronic properties. Chem. Phys. Lett. 501, 16-19 (2010).
13. Zope, R. R. et al. Boron fullerenes: from B80 to hole doped boron sheets. Phys. Rev. B 79, 161403 (2009).
14. Ozdogan, C. et al. The unusually stable B100 fullerene, structural transitions in boron nanostructures, and a comparative study of and boron and sheets. J. Phys. Chem. C. 114, 4362-4375 (2010).
15. Ma, L.-J., Wang, J.-F. & Wu, H.-S. Hydrogen storage properties of B12Sc4 and B12Ti4 clusters. Acta Phys.-Chim. Sin. 28, 1854-1860 (2012).
16. Li, M., Li, Y., Zhou, Z., Shen, P. & Chen, Z. Ca-coated boron fullerenes and nanotubes as superior hydrogen storage materials. Nano Lett. 9, 1944-1948 (2009).
17. Li, Y., Zhou, G., Li, J., Gu, B.-L. & Duan, W. Alkali-metal-doped B80 as high-capacity hydrogen storage media. J. Phys. Chem. C. 112, 19268-19271 (2008).
18. Zhai, H.-J. et al. Observation of an all-boron fullerene. Nat. Chem. 6, 727-731 (2014).
19. Zhao, Y., Kim, Y.-H., Dillon, A. C., Heben, M. J. & Zhang, S. B. Hydrogen storage in novel organometallic buckyballs. Phys. Rev. Lett. 94, 155504 (2005).
20. Nachimuthu, S., Lai, P.-J. & Jiang, J.-C. Efficient hydrogen storage in boron doped graphene decorated by transition metals-A first-principles study. Carbon 73, 132-140 (2014).
21. Cao, C., Wu, M., Jiang, J. & Cheng, H.-P. Transition metal adatom and dimer adsorbed on graphene: induced magnetization and electronic structures. Phys. Rev. B. 81, 205424 (2010).
22. Weck, P. F., Dhilip Kumar, T. J., Kim, E. & Balakrishnan, N. Computational study of hydrogen storage in organometallic compounds. J. Chem. Phys. 126, 094703 (2007).
23. Sun, Q., Wang, Q., Jena, P. & Kawazoe, Y. Clustering of Ti on a C60 surface and its effect on hydrogen storage. J. Am. Chem. Soc. 127, 14582-14583 (2005).
24. Durgun, E., Ciraci, S., Zhou, W. & Yildirim, T. Transition-metal-ethylene complexes as high-capacity hydrogen-storage media. Phys. Rev. Lett. 97, 226102 (2006).
25. Yildirim, T. & Ciraci, S. Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium. Phys. Rev. Lett. 94, 175501 (2005).
26. Durgun, E., Ciraci, S. & Yildirim, T. Functionalization of carbon-based nanostructures with light transition-metal atoms for hydrogen storage. Phys. Rev. B. 77, 085405 (2008).
27. Lee, H. et al. Ab initio study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage. Phys. Rev. B. 76, 195110 (2007).
28. Barman, S., Sen, P. & Das, G. P. Ti-decorated doped silicon fullerene: a possible hydrogen-storage material. J. Phys. Chem. C. 112, 19963-19968 (2008).
29. Bhattacharya, S., Majumder, C. & Das, G. P. Hydrogen storage in Ti-Decorated BC4N nanotube. J. Phys. Chem. C. 112, 17487-17491 (2008).
30. Liu, C. S. & Zeng, Z. Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules. Phys. Rev. B. 79, 245419 (2009).
31. Bao, Q.-X., Zhang, H., Gao, S.-W., Li, X.-D. & Cheng, X.-L. Hydrogen adsorption on Ti containing organometallic structures grafted on silsesquioxanes. Struct. Chem. 21, 1111-1116 (2010).
32. Wang, L. et al. Graphene oxide as an ideal substrate for hydrogen storage. ACS Nano 3, 2995-3000 (2009).
33. Krasnov, P. O., Ding, F., Singh, A. K. & Yakobson, B. I. Clustering of Sc on SWNT and reduction of hydrogen uptake: Ab-Initio all-electron calculations. J. Phys. Chem. C. 111, 17977-17980 (2007).
34. Qi, W. H., Wang, M. P. & Xu, G. Y. The particle size dependence of cohesive energy of metallic nanoparticles. Chem. Phys. Lett. 372, 632-634 (2003).
35. Mayer, I. Bond order and valence: relations to Mulliken's population analysis. Int. J. Quantum Chem. 26, 151-154 (1984).
36. Huheey, J. E., A., K. E. & L., K. R. Inorganic chemistry: Principles of structure and reactivity. 4th ed., (HarperCollins College Publishers, 1993). E A.K. R L.K.
37. Bhatia, S. K. & Myers, A. L. Optimum conditions for adsorptive storage. Langmuir 22, 1688-1700 (2006).
38. Lochan, R. C. & Head-Gordon, M. Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys. Chem. Chem. Phys. 8, 1357-1370 (2006).
39. Delley, B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 92, 508-517 (1990).
40. Delley, B. From molecules to solids with the DMol3 approach. J. Chem. Phys. 113, 7756-7764 (2000).
41. Wang, Y. & Perdew, J. P. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B. 44, 13298-13307 (1991).
42. Wu, Q. & Yang, W. Empirical correction to density functional theory for van der Waals interactions. J. Chem. Phys. 116, 515-524 (2002).
43. Johnson, E. R., Mackie, I. D. & DiLabio, G. A. Dispersion interactions in density-functional theory. J. Phys. Org. Chem. 22, 1127-1135 (2009).
44. McNellis, E. R., Meyer, J. & Reuter, K. Azobenzene at coinage metal surfaces: role of dispersive van der Waals interactions. Phys. Rev. B. 80, 205414 (2009).
45. Ortmann, F., Bechstedt, F. & Schmidt, W. G. Semiempirical van der Waals correction to the density functional description of solids and molecular structures. Phys. Rev. B. 73, 205101 (2006).
46. Delley, B. Hardness conserving semilocal pseudopotentials. Phys. Rev. B. 66, 155125 (2002).
47. Kittel, C. Introduction to solid state physics. (John Wiley & Sons, Inc., 2005).