Hydrogen adsorption and storage on palladium-decorated graphene with boron dopants and vacancy defects: A first-principles study

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 66, Issue , 2015, Pages 40-47

  Ma, Ling ^a,b   Zhang, Jian Min ^a   Xu, Ke Wei ^c   Ji, Vincent ^d  

^a SHAANXI NORMAL UNIVERSITY   (China)

^b NINGXIA UNIVERSITY   (China)

^c XI'AN JIAOTONG UNIVERSITY   (China)

^d UNIVERSITÉ PARIS SUD   (France)

Author keywords

B doped grapheme; Density functional theory; Hydrogen adsorption and storage; Vacancy defect

Indexed keywords

FIRST-PRINCIPLES STUDY; HYDROGEN ADSORPTION AND STORAGES; VACANCY DEFECTS;

DENSITY FUNCTIONAL THEORY;

EID: 84908193525     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2014.09.022     Document Type: Article

References (60)

1. R.A. Patricio, A.D. Sales, E.M. Sacramento, L.C. de Lima, and T.N. Veziroglu Wind hydrogen energy system and the gradual replacement of natural gas in the State of Ceara-Brazil Int. J. Hydrogen Energy 37 2012 7355 7364
2. K. Mazloomi, and C. Gomes Hydrogen as an energy carrier: prospects and challenges Int. J. Hydrogen Energy 16 2012 3024 3033
3. C. Liang, Y. Liu, H. Fu, Y. Ding, M. Gao, and H. Pan Li-Mg-N-H-based combination systems for hydrogen storage J. Alloys Compd. 509 2011 7844 7853
4. H.Y. Sohn, and S. Emami Kinetics of dehydrogenation of the Mg-Ti-H hydrogen storage system Int. J. Hydrogen Energy 36 2011 8344 8350
5. 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
6. 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
7. Y.F. 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
8. M. Pumera Graphene-based nanomaterials for energy storage Energy Environ. Sci. 4 2011 668 674
9. M. Ritschel, M. Uhlemann, O. Gutfleisch, A. Leonhardt, A. Graff, and C. Täschner Hydrogen storage in different carbon nanostructures Appl. Phys. Lett. 80 2002 2985 2992
10. M. Hirscher, M. Becher, M. Haluska, A. Quintel, V. Skakalova, and Y.M. Choi Hydrogen storage in carbon nanostructures J. Alloys Compd. 330 2002 654 662
11. B. Panella, M. Hirscher, and S. Roth Hydrogen adsorption in different carbon nanostructures Carbon 43 2005 2209 2223
12. C. Ataca, E. Aktürk, S. Ciraci, and H. Ustunel High-capacity hydrogen storage by metallized graphene Appl. Phys. Lett. 93 2008 043123
13. 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
14. 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
15. K.R.S. Chandrakumar, and S.K. Ghosh Alkali-metal-induced enhancement of hydrogen adsorption in C60 fullerene: an ab initio study Nano Lett. 8 2008 13 19
16. A.Z. Alzahrani Theoretical investigation of manganese adsorption on graphene and graphane: a first-principles comparative study Physica B 407 2012 992 1002
17. Y.L. Liu, L. Ren, Y. He, and H.P. Cheng Titanium-decorated graphene for high-capacity hydrogen storage studied by density functional simulations J. Phys.: Condens. Matter 22 2010 445301
18. T. Yildirim, and S. Ciraci Titanium-decorated carbon nanotubes as a potential high-capacity hydrogen storage medium Phys. Rev. Lett. 94 2005 175501
19. I. López-Corral, E. Germán, J. Alfredo, M.A. Volpe, and G.P. Brizuela DFT study of hydrogen adsorption on palladium decorated graphene J. Phys. Chem. C. 115 2011 4315 4323
20. A. Leela Mohana Reddy, and S. Ramaprabhu Hydrogen adsorption properties of single-walled carbon nanotube-nanocrystalline platinum composites Int. J. Hydrogen Energy 33 2008 1028 1034
21. H.S. Kim, H. Lee, K.S. Han, J.H. Kim, M.S. Song, M.S. Park, J.Y. Lee, and J.K. Kang Hydrogen storage in Ni nanoparticle-dispersed multiwalled carbon nanotubes J. Phys. Chem. B 109 2005 8983 8986
22. A.J. Lachawiec, G.S. Qi, and R.T. Yang Hydrogen storage in nanostructures carbons by spillover: bridge-building enhancement Langmuir 21 2005 11418 11424
23. R. Zacharia, K.Y. Kim, A.K.M. Fazle Kibria, and K.S. Nahm Enhancement of hydrogen storage capacity of carbon nanotubes via spill-over from vanadium and palladium nanoparticles Chem. Phys. Lett. 412 2005 369 375
24. G.J. Kubas Metal-dihydrogen and σ-bond coordination: the consummate extension of the Dewar-Chatt-Duncanson model for metal-olefin bonding J. Organomet. Chem. 635 2001 37 68
25. G. Kim, S.H. Jhi, S. Lim, and N. Park Effect of vacancy defects in graphene on metal anchoring and hydrogen adsorption Appl. Phys. Lett. 94 2009 173102
26. 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
27. G. Kim, and S.H. Jhi Effective metal dispersion in pyridinelike nitrogen doped graphenes for hydrogen storage Appl. Phys. Lett. 92 2008 013106
28. M.S. Khan, and M.S. Khan Comparative theoretical study of iron and magnesium incorporated porphyrin induced carbon nanotubes and their interaction with hydrogen molecule Physica E 44 2012 1857 1861
29. S. Lee, M. Lee, H. Choi, D.S. Yoo, and Y.C. Chung Effect of nitrogen induced defects in Li dispersed graphene on hydrogen storage Int. J. Hydrogen Energy 38 2013 4611 4617
30. 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
31. G. Kim, and S.H. Jhi Optimization of metal dispersion in doped graphitic materials for hydrogen storage Phys. Rev. B 78 2008 085408
32. K.M. Fair, X.Y. Cui, L. Li, C.C. Shieh, R.K. Zheng, Z.W. Liu, B. Delley, M.J. Ford, S.P. Ringer, and C. Stampfl Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: a trend study from first principles Phys. Rev. B 87 2013 014102
33. 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 2013 075431
34. R. Lotfi, and Y. Saboohi A comparative study on hydrogen interaction with defective graphene structures doped by transition metals Physica E 60 2014 104 111
35. D. Kim, S. Lee, Y. Hwang, K.H. Yun, and Y.C. Chung Hydrogen storage in Li dispersed graphene with Stone-Wales defects: a first-principles study Int. J. Hydrogen Energy 33 2014 13189 13194
36. S. Nachimuthu, P.J. Lai, and J.C. Jiang Efficient hydrogen storage in boron doped graphene decorated by transition metals - a first-principles study Carbon 73 2014 132 140
37. D. Sen, R. Thapa, and K.K. Chattopadhyay Rules of boron-nitrogen doping in defect graphene sheets: a first-principles investigation of band-gap tuning and oxygen reduction reaction catalysis capabilities Chemphyschem 15 2014 2542 2549
38. D.H. Lim, J.H. Jo, D.Y. Shin, J. Wilcox, H.C. Hama, and S.W. Nama Carbon dioxide conversion into hydrocarbon fuels on defective graphene-supported Cu nanoparticles from first principles Nanoscale 6 2014 5087 5092
39. C. Ling, and F. Mizuno Boron-doped graphene as a promising anode for Na-ion batterie Phys. Chem. Chem. Phys. 16 2014 10419 10424
40. B.P. Vinayan, K. Sethupathi, and S. Ramaprabhu Facile synthesis of triangular shaped palladium nanoparticles decorated nitrogen doped graphene and their catalytic study for renewable energy applications Int. J. Hydrogen Energy 38 2013 2240 2250
41. R. Thapa, D. Sen, M.K. Mitra, and K.K. Chattopadhyay Palladium atoms and its dimers adsorbed on graphene: first-principles study Physica B 406 2011 368 373
42. H. Xiao, S.H. Li, and J.X. Cao First-principles study of Pd-decorated carbon nanotube for hydrogen storage Chem. Phys. Lett. 483 2009 111 114
43. D. Sen, R. Thapa, and K.K. Chattopadhyay Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: a first-principles study Int. J. Hydrogen Energy 38 2013 3041 3049
44. B.P. Vinayan, N. Rupali, and S. Ramaprabhu Effect of nitrogen doping on hydrogen storage capacity of palladium decorated graphene Langmuir 28 2012 7826 7833
45. Ling Ma, Jian-Min Zhang, and Ke-Wei Xu Hydrogen storage on nitrogen induced defects in palladium-decorated graphene: a first-principles study Appl. Surf. Sci. 292 2014 921 927
46. C. Kittel Introduction to Solid State Physics eighth ed. 2005 John Wiley & Sons, Inc. Hoboken
47. G. Kresse, and J. Hafner Ab initio molecular-dynamics simulation of the liquid metal-amorphous semiconductor transition in germanium Phys. Rev. B 49 1994 14251 14269
48. G. Kresse, and J. Furthmüller Ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 1996 15 20
49. 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
50. G. Kresse, and D. Joubert From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B 59 1999 1758 1775
51. J.P. Perdew, S. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
52. 2 molecules in light-element doped fullerenes Phys. Rev. Lett. 96 2006 016102
53. C.H.R. Moller, and M.S. Plesset Note on an approximation treatment for many-electron systems Phys. Rev. 46 1934 618
54. P. Janthon, F. Viñes, S.M. Kozlov, J. Limtrakul, and F. Illas Theoretical assessment of graphene-metal contacts J. Chem. Phys. 138 2013 244701
55. S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 27 2006 1787 1791
56. H.J. Monkhorst, J.D. Pack, and J.D. Pack Special points for Brillouin-zone integrations Phys. Rev. B 13 1976 5188 5192
57. A. Julio, M. Rodríguez, C. Ovidiu, and B. Florian Trapping of metal atoms in vacancies of carbon nanotubes and graphene ACS Nano 4 2010 3422 3428
58. 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
59. 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
60. F. Banhart, J. Kotakoski, and A.V. Krasheninnikov Structural defects in graphene ACS Nano 5 2010 26 41