Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage

International Journal of Hydrogen Energy

Volumn 38, Issue 11, 2013, Pages 4611-4617

  Lee, Sangho ^a   Lee, Minho ^a   Choi, Heechae ^a   Yoo, Dong Su ^a   Chung, Yong Chae ^a  

^a Hanyang University   (South Korea)

Author keywords

Ab initio; Density functional theory; Hydrogen storage; N doped graphene

Indexed keywords

AB INITIO; DEFECTIVE STRUCTURES; DENSITY FUNCTIONAL THEORY CALCULATIONS; GEOMETRIC STABILITY; HYDROGEN CAPACITIES; HYDROGEN STORAGE MATERIALS; HYDROGEN STORAGE MEDIUM; N-DOPED;

BINDING ENERGY; CALCULATIONS; DEFECTS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); GRAPHENE; HYDROGEN; HYDROGEN STORAGE; NITROGEN;

LITHIUM;

EID: 84875366350     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2013.01.180     Document Type: Article

References (43)

1. L. Schlapbach, and A. Zuttel Hydrogen-storage materials for mobile applications Nature 414 2001 353 358
2. M. Balat Potential importance of hydrogen as a future solution to environmental and transportation problems Int J Hydrogen Energy 33 15 2008 4013 4029
3. G. Marban, and T. Vales-Solis Towards the hydrogen economy? Int J Hydrogen Energy 32 12 2007 1625 1637
4. P. Jena Materials for hydrogen storage: past, present, and future J Phys Chem Lett 2 2011 206 211
5. C.C. Elam, C.E.G. Padro, G. Sandrock, A. Luzzi, P. Lindblad, and E.F. Hagen Realizing the hydrogen future: the International Energy Agency's efforts to advance hydrogen energy technologies Int J Hydrogen Energy 28 6 2003 601 607
6. D. Mori, and K. Hirose Recent challenges of hydrogen storage technologies for fuel cell vehicles Int J Hydrogen Energy 34 10 2009 4569 4574
7. A.C. Dillon, K.M. Jones, T.A. Bekkedahl, C.H. Kiang, D.S. Bethune, and M.J. Heben Storage of hydrogen in single-walled carbon nanotubes Nature 386 1997 377 379
8. Y. Zhao, Y.-H. Kim, A.C. Dillon, M.J. Heben, and S.B. Zhang Hydrogen storage in novel organometallic buckyballs Phys Rev Lett 94 2005 155504
9. G.K. Dimitrakakis, E. Tylianakis, and G.E. Froudakis Pillared graphene: a new 3-D network nanostructure for enhanced hydrogen storage Nano Lett 8 2008 3166 3170
10. M. Pumera Graphene-based nanomaterials for energy storage Energy Environ Sci 4 2011 668 674
11. W.C. Xu, K. Takahashi, Y. Matsuo, Y. Hattori, M. Kumagai, and S. Ishiyama Investigation of hydrogen storage capacity of various carbon materials Int J Hydrogen Energy 32 13 2007 2504 2512
12. B. Panella, M. Hirscher, and S. Roth Hydrogen adsorption in different carbon nanostructures Carbon 43 2005 2209 2214
13. R. Strobel, J. Garche, P.T. Moseley, L. Jorissen, and G. Wolf Hydrogen storage by carbon materials J Power Sourc 159 2006 781 801
14. T. Yildirim, and S. Ciraci Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys Rev Lett 94 2005 175501-1 175501-4
15. 60 J Am Chem Soc 128 2006 9741 9745
16. Z.H. Zhu, G.Q. Lu, and S.C. Smith Comparative study of hydrogen storage in Li- and K-doped carbon materials-theoretically revisited Carbon 42 12-13 2004 2509 2514
17. C. Ataca, E. Akturk, and S. Ciraci Hydrogen storage of calcium atoms adsorbed on graphene: first-principles plane wave calculations Phys Rev B 79 2009 041406-1 041406-4
18. H. Lee, J. Ihm, M.L. Cohen, and S.G. Louie Calcium-decorated graphene-based nanostructures for hydrogen storage Nano Lett 10 2010 793 798
19. C. Ataca, E. Akturk, S. Ciraci, and H. Ustunel High-capacity hydrogen storage by metallized graphene Appl Phys Lett 93 4 2008 043123-1 043123-3
20. E. Boheshti, A. Nojeh, and P. Servati A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage Carbon 49 2011 1561 1567
21. H.-L. Park, S.-C. Yi, and Y.-C. Chung Hydrogen adsorption on Li metal in boron-substituted graphene: an ab initio approach Int J Hydrogen Energy 35 8 2010 3583 3587
22. L. Firlej, B. Kuchta, C. Wexler, and P. Pfeifer Boron substituted graphene: energy landscape for hydrogen adsorption Adsorption 15 2009 312 317
23. G. Kim, S.-H. Jhi, and N. Park Effective metal dispersion in pyridine like nitrogen doped graphenes for hydrogen storage Appl Phys Lett 92 2008 013106
24. S. Giraudet, and Z. Zhu Hydrogen adsorption in nitrogen enriched ordered mesoporous carbons doped with nickel nanoparticles Carbon 49 2011 398 405
25. S.J. Yang, J.H. Cho, G.H. Oh, K.S. Nahm, and C.R. Park Easy synthesis of highly nitrogen-enriched graphitic carbon with a high hydrogen storage capacity at room temperature Carbon 47 2009 1585 1591
26. I. Cabria, M.J. Lopez, and J.A. Alonso Simulation of the hydrogen storage in nanoporous carbons with different pore shapes Int J Hydrogen Energy 36 2011 10748 10759
27. A. Du, Z. Zhu, and S.C. Smith Multifunctional porous graphene for nanoelectronics and hydrogen storage: new properties revealed by first principle calculations J Am Chem Soc 132 2010 2876 2877
28. H.-L. Park, and Y.-C. Chung Metal (Li, Al, Ca and Ti) absorbed graphene with defects for hydrogen storage: first-principles calculations J Nanosci Nanotechnol 11 2011 10624 10628
29. G. Kim, S.-H. Jhi, N. Park, S.G. Louie, and M.L. Cohen Optimization of metal dispersion in doped graphitic materials for hydrogen storage Phys Rev B 78 2008 085408
30. D. Wei, Y. Liu, Y. Wang, H. Zhang, L. Huang, and G. Yu Synthesis of N-doped graphene by chemical vapor deposition and its electrical properties Nano Lett 9 2009 1752 1758
31. L. Qu, Y. Liu, J.-B. Baek, and L. Dai Nitrogen-doped graphene as efficient metal-free electrocatalyst for oxygen reduction in fuel cells ACS Nano 4 2010 1321 1326
32. Z. Luo, S. Lim, Z. Tian, J. Shang, L. Lai, and B. MacDonald Pyridinic N doped graphene: synthesis, electronic structure, and electrocatalytic property J Mater Chem 21 2011 8038 8044
33. D. Deng, X. Pan, L. Yu, Y. Cui, Y. Jiang, and J. Qi Toward N-doped graphene via solvothermal synthesis Chem Mater 23 2011 1188 1193
34. L.S. Panchakarla, K.S. Subrahmanyam, S.K. Saha, A. Govindaraj, H.R. Krishnamurthy, and U.V. Waghmare Synthesis, structure, and properties of boron- and nitrogen-doped graphene Adv Mater 21 2009 4726 4730
35. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 78 1997 1396
36. G. Kresse, and J. Furthmüller Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 1996 11169 11186
37. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 1999 1758 1775
38. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 1996 3865 3868
39. S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J Comput Chem 27 2006 1787
40. T. Bucko, J. Hafner, S. Lebegue, and J.G. Angyan Improved description of the structure of molecular and layered crystals: ab initio DFT calculations with van der Waals corrections J Phys Chem A 114 2010 11814 11824
41. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 1976 5188
42. J. Niu, B.K. Rao, and P. Jena Binding of hydrogen molecules by a transition-metal ion Phys Rev Lett 68 1992 2277 2280
43. G.J. Kubas Metal-dihydrogen and σ-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin π bonding J Organomet Chem 635 2001 37 68