A first-principle study of calcium-decorated BC2N sheet doped by boron or carbon for high hydrogen storage

International Journal of Hydrogen Energy

Volumn 39, Issue 17, 2014, Pages 9307-9320

  Qiu, Nian Xiang ^a   Tian, Zhi Yue ^a   Guo, Yong ^a   Zhang, Cheng Hua ^b   Luo, Yan Ping ^c   Xue, Ying ^a  

^a Sichuan University   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

^c China National Electric Apparatus Research Institute Co Ltd   (China)

Author keywords

Adsorption; Hydrogen storage; The first principles calculations

Indexed keywords

ADSORPTION; ATOMS; BINDING ENERGY; BORON; CALCULATIONS; CARBON; GAS ADSORPTION;

ADSORPTION ENERGIES; AMBIENT CONDITIONS; CLUSTERING PROBLEMS; FIRST-PRINCIPLE STUDY; FIRST-PRINCIPLES CALCULATION; HYDROGEN ADSORPTION AND STORAGES; HYDROGEN MOLECULE; HYDROGEN RECYCLING;

HYDROGEN STORAGE;

EID: 84901197803     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2014.04.063     Document Type: Article

References (95)

1. L. Schlapbach, and A. Züttel Hydrogen-storage materials for mobile applications Nature 414 2001 353 358
2. R.D. Cortright, R.R. Davda, and J.A. Dumesic Hydrogen from catalytic reforming of biomass-derived hydrocarbons in liquid water Nature 418 2002 964 967
3. J. Alper Water splitting goes Au naturel Science 299 2003 1686 1687
4. 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
5. N.L. Rosi, J. Eckert, M. Eddaoudi, D.T. Vodak, J. Kim, M. O'Keeffe, and et al Hydrogen storage in microporous metal-organic frameworks Science 300 2003 1127 1129
6. 2 (M = Mn, Fe, Co, Ni, Cu, Zn) J Am Chem Soc 127 2005 6506 6507
7. S.S. Han, H. Furukawa, O.M. Yaghi, and W.A. Goddard III Covalent organic frameworks as exceptional hydrogen storage materials J Am Chem Soc 130 2008 11580 11581
8. Z.M. Ao, Q. Jiang, R.Q. Zhang, T.T. Tan, and S. Li Al doped graphene: a promising material for hydrogen storage at room temperature J Appl Phys 105 2009 074307
9. J.B. Martin, I.A. Kinloch, and R.A.W. Dryfe Are carbon nanotubes viable materials for the electrochemical storage of hydrogen? J Phys Chem C 114 2010 4693 4703
10. P.B. Sorokin, H. Lee, L.Y. Antipina, A.K. Singh, and B.I. Yakobson Calcium-decorated carbyne networks as hydrogen storage media Nano Lett 11 2011 2660 2665
11. S. Chu, L. Hu, X. Hu, M. Yang, and J. Deng Titanium-embedded graphene as high-capacity hydrogen-storage media Int J Hydrogen Energy 36 2011 12324 12328
12. L. Lai, and A.S. Barnard Nanodiamond for hydrogen storage: temperature-dependent hydrogenation and charge-induced dehydrogenation Nanoscale 4 2012 1130 1137
13. C. Liu, Y.Y. Fan, M. Liu, H.T. Cong, H.M. Cheng, and M.S. Dresselhaus Hydrogen storage in single-walled carbon nanotubes at room temperature Science 286 1999 1127 1129
14. T. Yildirim, and M.R. Hartman Direct observation of hydrogen adsorption sites and nanocage formation in metal-organic frameworks Phys Rev Lett 95 2005 215504
15. 2 on the (0001) graphite surface Surf Sci 93 1980 515 525
16. J.H. Kim, J.S. Han, M. Seo, S. Kang, D. Kim, and J. Ihm High-surface area ceramic-derived boron-nitride and its hydrogen uptake properties J Mater Chem A 1 2013 1014 1017
17. R.Z. Ma, Y. Bando, H.W. Zhu, T. Sato, C.L. Xu, and D.H. Wu Hydrogen uptake in boron nitride nanotubes at room temperature J Am Chem Soc 124 2002 7672 7673
18. S.H. Jhi, and Y.K. Kwon Hydrogen adsorption on boron nitride nanotubes: a path to room-temperature hydrogen storage Phys Rev B 69 2004 245407
19. S.H. Lim, J.Z. Luo, W. Ji, and J. Lin Synthesis of boron nitride nanotubes and its hydrogen uptake Catal Today 120 2007 346 350
20. Q.H. Weng, X.B. Wang, C.Y. Zhi, Y. Bando, and D. Golberg Boron nitride porous microbelts for hydrogen storage ACS Nano 7 2013 1558 1565
21. z nanotubules Phys Rev B 51 1995 11229 11233
22. D. Golberg, Y. Bando, P. Dorozhkin, and Z.C. Dong Synthesis, analysis, and electrical property measurements of compound nanotubes in the B-C-N ceramic system MRS Bull 29 2004 38 42
23. Y. Zhang, H. Gu, K. Suenaga, and S. Iijima Heterogeneous growth of B-C-N nanotubes by laser ablation Chem Phys Lett 279 1997 264 269
24. 3N(H) Chem Mater 8 1996 1197 1201
25. R.Z. Ma, D. Golberg, Y. Bando, and T. Sasaki Syntheses and properties of B-C-N and BN nanostructures Philos Trans R Soc Lond A 362 2004 2161 2186
26. W.L. Wang, X.D. Bai, K.H. Liu, Z. Xu, D. Golberg, Y. Bando, and et al Direct synthesis of B-C-N single-walled nanotubes by bias-assisted hot filament chemical vapor deposition J Am Chem Soc 128 2006 6530 6531
27. L. Ci, L. Song, C. Jin, D. Jariwala, D. Wu, Y. Li, and et al Atomic layers of hybridized boron nitride and graphene domains Nat Mater 9 2010 430 435
28. D. Portehault, C. Giordano, C. Gervais, I. Senkovska, S. Kaskel, C. Sanchez, and et al High-surface-area nanoporous boron carbon nitrides for hydrogen storage Adv Funct Mater 20 2010 1827 1833
29. K. Raidongia, A. Nag, K.P.S.S. Hembram, U.V. Waghmare, R. Datta, and C.N.R. Rao BCN: a graphene analogue with remarkable adsorptive properties Chem Eur J 16 2010 149 157
30. O. Stephan, P.M. Ajayan, C. Colliex, P. Redlich, J.M. Lambert, P. Bernier, and et al Doping graphitic and carbon nanotube structures with boron and nitrogen Science 266 1994 1683 1685
31. M. Kawaguchi B/C/N materials based on the graphite network Adv Mater 9 1997 615 625
32. J. Kouvetakis, T. Sasaki, C. Shen, R. Hagiwara, M. Lerner, K.M. Krishnan, and et al Novel aspects of graphite intercalation by fluorine and fluorides and new B/C, C/N and B/C/N materials based on the graphite network Synth Met 34 1989 1 7
33. T. Sasaki, M. Akaishi, S. Yamaoka, Y. Fujiki, and T. Oikawai Simultaneous crystallization of diamond and cubic boron nitride from the graphite relative boron carbide nitride (BC2N) under high pressure/high temperature conditions Chem Mater 5 1993 695 699
34. Y. Chen, J.C. Barnard, R.E. Palmer, M.O. Watanabe, and T. Sasaki Indirect band gap of light-emitting BC2N Phys Rev Lett 83 1999 2406 2408
35. M.O. Watanabe, S. Itoh, T. Sasaki, and K. Mizushima Visible-light- emitting layered BC2N semiconductor Phys Rev Lett 77 1996 187 189
36. 2N Phys Rev B 39 1989 1760 1765
37. 2N nanotubes Phys Rev B 77 2008 035129(6)
38. J.H. Guo, and H. Zhang The effect of electric field on hydrogen storage for B/C/N sheets Struct Chem 22 2011 1039 1045
39. S.K. Bhatia, and A.L. Myers Optimum conditions for adsorptive storage Langmuir 22 2006 1688 1700
40. R.C. Lochan, and M. Head-Gordon Computational studies of molecular hydrogen binding affinities: the role of dispersion forces, electrostatics, and orbital interactions Phys Chem Chem Phys 8 2006 1357 1370
41. 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(4)
42. T. Yildirim, and S. Ciraci Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys Rev Lett 94 2005 175501(4)
43. H. Lee, W.I. Choi, and J. Ihm Combinatorial search for optimal hydrogen-storage nanomaterials based on polymers Phys Rev Lett 97 2006 056104(4)
44. N. Park, S. Hong, G. Kim, and S.H. Jhi Computational study of hydrogen storage characteristics of covalent-bonded graphenes J Am Chem Soc 129 2007 8999 9003
45. Y. Zhao, M.T. Lusk, A.C. Dillon, M.J. Heben, and S.B. Zhang Boron-based organometallic nanostructures: hydrogen storage properties and structure stability Nano Lett 8 2008 157 161
46. L. Wang, K. Lee, Y. Sun, M. Lucking, Z. Cheng, J.J. Zhao, and et al Graphene oxide as an ideal substrate for hydrogen storage ACS Nano 3 2009 2995 3000
47. M. Zhou, Y. Lu, C. Zhang, and Y.P. Feng Strain effects on hydrogen storage capability of metal-decorated graphene: a first-principles study Appl Phys Lett 97 2010 103109(3)
48. M.H. Wu, Y. Gao, Z.Y. Zhang, and X.C. Zeng Edge-decorated graphene nanoribbons by scandium as hydrogen storage Media Nanoscale 4 2012 915 920
49. G.J. Kubas Metal-dihydrogen and σ-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin π bonding J Org Chem 635 2001 37 68
50. Y. Zhang, N.W. Franklin, R.J. Chen, and H.J. Dai Metal coating on suspended carbon nanotubes and its implication to metal-tube interaction Chem Phys Lett 331 2000 35 41
51. Q. Sun, Q. Wang, P. Jena, and Y. Kawazoe Clustering of Ti on a C60 surface and its effect on hydrogen storage J Am Chem Soc 127 2005 14582 14583
52. Y.H. Guo, J.X. Cao, B. Xua, Y.D. Xia, J. Yin, and Z.G. Liu Electric field modulated dispersion and aggregation of Ti atoms on graphene for hydrogen storage Comput Mater Sci 68 2013 61 65
53. 60 fullerene:an ab initio study Nano Lett 8 2008 13 19
54. M.Y. Ni, L.F. Huang, L.J. Guo, and Z. Zeng Hydrogen storage in Li-doped charged single-walled carbon nanotubes Int J Hydrogen Energy 35 2010 3546 3549
55. F.D. Wang, F. Wang, N.N. Zhang, Y.H. Li, S.W. Tang, H. Sun, and et al High-capacity hydrogen storage of Na-decorated graphene with boron substitution: first-principles calculations Chem Phys Lett 555 2013 212 216
56. S.H. Lee, M.H. Lee, and Y.C. Chung Enhanced hydrogen storage properties under external electric fields of N-doped graphene with Li decoration Phys Chem Chem Phys 15 2013 324 328
57. H. Lee, B. Huang, W. Duan, and J. Ihm Beryllium-dihydrogen complexes on nanostructures Appl Phys Lett 96 2010 143120(3)
58. 2 adsorption mechanism in Mg modified multi-walled carbon nanotubes for hydrogen storage Int J Hydrogen Energy 37 2012 1919 1926
59. C. Chen, J. Zhang, B. Zhang, and H.M. Duan Hydrogen adsorption of Mg-doped graphene oxide: a first-principles study J Phys Chem C 117 2013 4337 4344
60. J. Cha, C.H. Choi, and N. Park Ab initio study of Kubas-type dihydrogen fixation onto d-orbital states of Ca adatoms Chem Phys Lett 513 2011 256 260
61. V. Tozzini, and V. Pellegrini Prospects for hydrogen storage in graphene Phys Chem Chem Phys 15 2013 80 89
62. Y.H. Kim, Y.Y. Sun, and S.B. Zhang Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L Phys Rev B 79 2009 115424(5)
63. M. Yoon, S. Yang, C. Hicke, E. Wang, D. Geohegan, and Z. Zhang Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage Phys Rev Lett 100 2008 206806(4)
64. Y. Gao, N.Q. Zhao, J.J. Li, E.Z. Liu, C.N. He, and C.S. Shi Hydrogen spillover storage on Ca-decorated graphene Int J Hydrogen Energy 37 2012 11835 11841
65. H.J. Hwang, Y. Kwon, and H. Lee Thermodynamically stable calcium-decorated graphyne as a hydrogen storage medium J Phys Chem C 116 2012 20220 20224
66. H. Lee, J. Ihm, M.L. Cohen, and S.G. Louie Calcium-decorated carbon nanotubes for high-capacity hydrogen storage: first-principles calculations Phys Rev B 80 2009 115412(5)
67. K.T. Chan, J.B. Neaton, and M.L. Cohen First-principles study of metal adatom adsorption on graphene Phys Rev B 77 2008 235430(12)
68. Y.Y. Sun, K. Lee, Y. Kim, and S.B. Zhang Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding Appl Phys Lett 95 2009 033109(3)
69. E. Beheshti, 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
70. G. Kim, S.H. Jhi, S. Lim, and N. Park Crossover between multipole Coulomb and Kubas interactions in hydrogen adsorption on metal-graphene complexes Phys Rev B 79 2009 155437(5)
71. Z.L. Yang, and J. Ni Hydrogen storage on calcium-decorated BC3 sheet: a first principles study Appl Phys Lett 97 2010 253117(3)
72. H. Lee, G. Ihm, M.L. Cohen, and S.G. Louie Calcium-decorated graphene-based nanostructures for hydrogen storage Nano Lett 10 2010 793 798
73. K.M. Fair, X.Y. Cui, L. Li, C.C. Shieh, R.K. Zheng, Z.W. Liu, and et al Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: a trend study from first principles Phys Rev B 87 2013 014102(7)
74. Y.S. Wang, P.F. Yuan, M. Li, W.F. Jiang, Q. Sun, and Y. Jia Metal decorated monolayer BC2N for hydrogen storage Comput Mater Sci 60 2012 181 185
75. U.S. Department of Energy; http://www.eere.energy.gov/ hydrogenandfuelcells/mypp/.
76. L.S. Panchokarla, K.S. Subrahmanyam, S.K. Saha, A. Govindaraj, H.R. Krishnamurthy, U.V. Waghmare, and et al Synthesis, structure, and properties of Boron- and nitrogen-doped graphene Adv Mater 21 2009 4726 4730
77. J.S. Kim, K.B. Borisenko, V. Nicolosi, and A.I. Kirkland Controlled radiation damage and edge structures in boron nitride membranes ACS Nano 5 2011 3977 3986
78. X.L. Wei, M.S. Wang, Y. Bando, and D. Golberg Electron-beam-Induced substitutional carbon doping of boron nitride nanosheets, nanoribbons, and nanotubes ACS Nano 5 2011 2916 2922
79. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys Rev B 41 1990 7892 7895
80. V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, and et al Electronic structure, properties, and phase stability of inorganic crystals: a pseudopotential plane-wave study Int J Quantum Chem 77 2000 895 910
81. J.P. Perdew, and A. Zunger Self-interaction correction to density-functional approximations for many-electron systems Phys Rev B 23 1981 5048 5079
82. M.A. Cordero, L.M. Malina, J.A. Alonso, and L.A. Girifalco Interaction of lithium with graphene: an ab initio study Phys Rev B 70 2004 125422(8)
83. Y. Okamoto, and Y. Miyamoto Ab initio investigation of physisorption of molecular hydrogen on planar and curved graphenes J Phys Chem B 105 2001 3470 3474
84. I. Cabria, M.J. López, and J.A. Alonso Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping J Chem Phys 123 2005 204721
85. X.J. Wu, Y. Gao, and X.C. Zeng Hydrogen storage in pillared Li-dispersed Boron carbide nanotubes J Phys Chem C 112 2008 8458 8463
86. H.J. Monkhorst, and J.D. Pack Special points for brillouin-zone integrations Phys Rev B 13 1976 5188 5192
87. X.B. Yang, R.Q. Zhang, and J. Ni Stable calcium adsorbates on carbon nanostructures: applications for high-capacity hydrogen storage Phys Rev B 79 2009 075431(4)
88. C. Ataca, E. Aktürk, and S. Ciraci Hydrogen storage of calcium atoms adsorbed on graphene: first-principles plane wave calculations Phys Rev B 79 2009 041406(4)
89. C. Li, J.B. Li, F.M. Wu, S.S. Li, J.B. Xia, and L.W. Wang High capacity hydrogen storage in Ca decorated graphyne: a first-principles study J Phys Chem C 115 2011 23221 23225
90. H. Lee, W.I. Choi, M.C. Nguyen, M.H. Cha, E. Moon, and J. Ihm Ab initio study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage Phys Rev B 76 2007 195110(7)
91. R. Evarestov Quantum chemistry of solid: The LCAO First Principles Treatment of Crystals 2007 Springer Verlag Berlin
92. A.R. Oganov, J.H. Chen, C. Gatti, Y.Z. Ma, Y.M. Ma, C.W. Glass, and et al Ionic high-pressure form of elemental boron Nature 457 2009 863 867
93. I. Morjan, O. Conde, M. Oliveira, and F. Vasiliu Structural characterization of CxByNz (x = 0.1 to x = 0.2) layers obtained by laser-driven synthesis Thin Solid Films 340 1999 95 105
94. 2(0 0 0 1) surface Surf Sci 600 2006 4072 4076
95. F. Saugnas, F. Teyssandier, and A. Marchand Characterization of C-B-N solid solutions deposited from a gaseous phase between 900 °C and 1050 °C J Am Ceram Soc 75 1992 161 169