Density functional theory calculations of hydrogen adsorption on Ti-, Zn-, Zr-, Al-, and N-doped and intrinsic graphene sheets

International Journal of Hydrogen Energy

Volumn 38, Issue 33, 2013, Pages 14269-14275

  Zhang, Hong Ping ^a   Luo, Xue Gang ^a   Lin, Xiao Yang ^a   Lu, Xiong ^b   Leng, Yang ^c  

^a SOUTHWEST UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SOUTHWEST JIAOTONG UNIVERSITY   (China)

^c HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

Density functional theory; Doped graphene; Hydrogen adsorption

Indexed keywords

AL-DOPED GRAPHENE; GRAPHENE SHEETS; HYDROGEN ADSORPTION; HYDROGEN MOLECULE; HYDROGEN STORAGE MATERIALS; INTERACTION ENERGIES; N-DOPED; ZN-DOPED;

ALUMINUM; ATOMS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); HYDROGEN; HYDROGEN STORAGE; MOLECULES; ZINC;

GRAPHENE;

EID: 84886091095     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2013.07.098     Document Type: Article

References (32)

1. R. Kothari, D.P. Singh, V.V. Tyagi, and S.K. Tyagi Fermentative hydrogen production -an alternative clean energy source Renew Sust Energy Rev 16 2012 2337 2346
2. A. Midilli, M. Ay, I. Dincer, and M.A. Rosen On hydrogen and hydrogen energy strategies: I: current status and needs Renew Sust Energy Rev 9 2005 255 271
3. S.A. Sherif, F. Barbir, and T.N. Veziroglu Wind energy and the hydrogen economy-review of the technology Sol Energy 78 2005 647 660
4. I.P. Jain, P. Jain, and A. Jain Novel hydrogen storage materials: a review of lightweight complex hydrides J Alloy Compd 503 2010 303 339
5. I.P. Jain, C. Lal, and A. Jain Hydrogen storage in Mg: a most promising material Int J Hydrogen Energy 35 2010 5133 5144
6. I. Lopez-Corral, E. German, A. Juan, M.A. Volpe, and G.P. Brizuela Hydrogen adsorption on palladium dimer decorated graphene: a bonding study Int J Hydrogen Energy 37 2012 6653 6665
7. D. Luxembourg, G. Flamant, E. Beche, J.-L. Sans, J. Giral, and V. Goetz Hydrogen storage capacity at high pressure of raw and purified single wall carbon nanotubes produced with a solar reactor Int J Hydrogen Energy 32 2007 1016 1023
8. Z. Mou, Y. Dong, S. Li, Y. Du, X. Wang, and P. Yang Eosin Y functionalized graphene for photocatalytic hydrogen production from water Int J Hydrogen Energy 36 2011 8885 8893
9. F.L. Darkrim, P. Malbrunot, and G.P. Tartaglia Review of hydrogen storage by adsorption in carbon nanotubes Int J Hydrogen Energy 27 2002 193 202
10. Oá Renáta, and Oá Andrej Recent applications of carbon nanotubes in hydrogen production and storage Fuel 90 2011 3123 3140
11. G. Zini, and P. Tartarini Wind-hydrogen energy stand-alone system with carbon storage: modeling and simulation Renew Energy 35 2010 2461 2467
12. C. Sealy Graphene-CNT superstructure holds promise for hydrogen storage Nano Today 4 2009 101 106
13. J.H. Cho, S.J. Yang, K. Lee, and C.R. Park Si-doping effect on the enhanced hydrogen storage of single walled carbon nanotubes and graphene Int J Hydrogen Energy 36 2011 12286 12295
14. L. Yu, X. Pan, X. Cao, P. Hu, and X. Bao Oxygen reduction reaction mechanism on nitrogen-doped graphene: a density functional theory study J Catal 28 2011 183 190
15. Y. Gao, N. Zhao, J. Li, E. Liu, C. He, and C. Shi Hydrogen spillover storage on Ca-decorated graphene Int J Hydrogen Energy 37 2012 11835 11841
16. L. Hu, X. Hu, X. Wu, C. Du, Y. Dai, and J. Deng Density functional calculation of transition metal adatom adsorption on graphene Physica B Condens Matter 405 2010 3337 3341
17. U. Lange, T. Hirsch, V.M. Mirsky, and O.S. Wolfbeis Hydrogen sensor based on a graphene - palladium nanocomposite Electrochim Acta 56 2011 3707 3712
18. M.I. Rojas, and E.P.M. Leiva Density functional theory study of a graphene sheet modified with titanium in contact with different adsorbates Phys Rev B 76 2007 1 8
19. 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
20. M. Chi, and Y.-P. Zhao Adsorption of formaldehyde molecule on the intrinsic and Al-doped graphene: a first principle study Comput Materi Sci 46 2009 1085 1090
21. Z.M. Ao, T.T. Tan, S. Li, and Q. Jiang Molecular hydrogen storage in Al-doped bulk graphite with wider layer distances Solid State Commun 149 2009 1363 1367
22. Q. Liu, H. Zhang, H. Zhong, S. Zhang, and S. Chen N-doped graphene/carbon composite as non-precious metal electrocatalyst for oxygen reduction reaction Electrochim Acta 81 2012 313 320
23. B. Delley An all-electron numerical-method for solving the local density functional for polyatomic-molecules J Chem Phys 92 1990 508 517
24. B. Delley From molecules to solids with the DMol(3) approach J Chem Phys 113 2000 7756 7764
25. B. Delley Hardness conserving semilocal pseudopotentials Phys Rev B 66 2002 155125
26. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys Rev B 13 1976 5188 5192
27. S. Grimme Semiempirical GGA-type density functional constructed with a long-range dispersion correction J Comput Chem 27 2006 1787
28. Mudit Dixit, Tuhina Adit Maark, and Sourav Pal Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5 Int J Hydrogen Energy 36 2011 10816 10827
29. 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
30. W. Yuan, B.Q. Li, and L. Li A green synthetic approach to graphene nanosheets for hydrogen adsorption Appl Surf Sci 257 2011 10183 10187
31. Y. Wang, J.H. Liu, K. Wang, T. Chen, X. Tan, and C. Li M Hydrogen storage in Ni-B nanoalloy-doped 2D graphene Int J Hydrogen Energy 36 2011 12950 12954
32. H. Wang, X.Z. Yuan, Yan Wu, H.J. Huang, X. Peng, and G.M. Zeng Ren MM graphene-based materials: fabrication, characterization and application for the decontamination of wastewater and wastegas and hydrogen storage/generation Adv Colloid Interface Sci 195 2013 19 40