Defect engineering of graphene for effective hydrogen storage

International Journal of Hydrogen Energy

Volumn 39, Issue 10, 2014, Pages 4981-4995

  Yadav, Shwetank ^a   Zhu, Zhihui ^a   Singh, Chandra Veer ^a  

^a UNIVERSITY OF TORONTO   (Canada)

Author keywords

Defect engineering; Graphene; Hydrogen storage; Physisorption; Topological defects

Indexed keywords

DENSITY FUNCTIONAL THEORY; GRAIN BOUNDARIES; GRAPHENE; PHYSISORPTION; POINT DEFECTS; TOPOLOGY; VAN DER WAALS FORCES;

DEFECT ENGINEERING; HIGH DEFECT DENSITIES; HYDROGEN PHYSISORPTION; HYDROGEN STORAGE MEDIA; HYDROGEN STORAGE SYSTEM; STONE-WALES DEFECTS; TOPOLOGICAL DEFECT; VAN DER WAALS INTERACTIONS;

HYDROGEN STORAGE;

EID: 84897925895     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2014.01.051     Document Type: Article

References (32)

1. K.L. Lim, H. Kazemian, Z. Yaakob, and W.R.W. Daud Solid-state materials and methods for hydrogen storage: a critical review Chem Eng Technol 33 2 2010 Feb 213 226
2. Targets for onboard hydrogen storage systems for light-duty vehicles 2009 US Department of Energy Office of Energy Efficiency and Renewable Energy and The FreedomCAR and Fuel Partnership
3. L. Firlej, B. Kuchta, C. Wexler, and P. Pfeifer Boron substituted graphene: energy landscape for hydrogen adsorption Adsorption 15 2009 312 317
4. P. Jena Materials for hydrogen storage: past, present, and future J Phys Chem Lett 2 3 2011 Feb 206 211
5. Y. Sun, Q. Wu, and G. Shi Graphene based new energy materials Energy Environ Sci 4 2011 1113 1132
6. M. Yoon, S. Yang, E. Wang, and Z. Zhang Charged fullerenes as high-capacity hydrogen storage Media Nano Lett 7 9 2007 2578 2583
7. D. Henwood, and J. Carey Ab initio investigation of molecular hydrogen physisorption on graphene and carbon nanotubes Phys Rev B 75 24 2007 Jun 245413
8. V. Tozzini, and V. Pellegrini Prospects for hydrogen storage in graphene Phys Chem Chem Phys PCCP 15 1 2013 Jan 80 89
9. V. Wang, H. Mizuseki, H.P. He, G. Chen, S.L. Zhang, and Y. Kawazoe Calcium-decorated graphene for hydrogen storage: a van der Waals density functional study Comput Mater Sci 55 2012 Apr 180 185
10. A.K. Singh, and B.I. Yakobson First principles calculations of H-storage in sorption materials J Mater Sci 47 21 2012 May 7356 7366
11. L. Wang, K. Lee, Y.Y. Sun, M. Lucking, Z. Chen, and J.J. Zhao et al. Graphene oxide as an ideal substrate for hydrogen storage ACS nano 3 10 2009 Oct 2995 3000
12. M. Pumera Graphene-based nanomaterials for energy storage Energy & Environ Sci 4 3 2011 668
13. F. Banhart, J. Kotakoski, and A.V. Krasheninnikov Structural defects in graphene ACS nano 5 1 2011 Jan 26 41
14. A. Bhattacharya, S. Bhattacharya, C. Majumder, and G.P. Das Transition-metal decoration enhanced room-temperature hydrogen storage in a defect-modulated graphene sheet J Phys Chem C 114 22 2010 10297 10301
15. A.W. Robertson, C.S. Allen, Wu Ya, K. He, J. Olivier, and J. Neethling et al. Spatial control of defect creation in graphene at the nanoscale Nat Commun 3 2012 Jan 1144
16. K. Lee, E.D. Murray, L. Kong, B.I. Lundqvist, and D.C. Langreth Higher-accuracy van der Waals density functional Phys Rev B 82 8 2010 Aug 081101
17. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, and C. Cavazzoni et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J Phys Condens Matter 21 2009 395502
18. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys Rev Lett 77 18 1996 3865 3868
19. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys Rev B 41 11 1990 7892
20. H.J. Monkhorst, and J.D. Pack Special points for brillouin-zone integrations Phys Rev B 13 12 1976 5188 5192
21. M. Methfessel, and A.T. Paxton High-precision sampling for brillouin-zone integration in metals Phys Rev B 40 1989 Aug 3616 3621
22. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvist Van der Waals density functional for general geometries Phys Rev Lett 92 24 2004 Jun 246401
23. K. Lee, K. Berland, M. Yoon, S. Andersson, E. Schröder, and P. Hyldgaard et al. Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces J Phys Condens Matter: Inst Phys J 24 42 2012 Oct 424213
24. G. Li, I. Tamblyn, V.R. Cooper, H.J. Gao, and J.B. Neaton Molecular adsorption on metal surfaces with van der Waals density functionals Phys Rev B 85 2012 Mar 121409
25. A. Kokalj Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale Comput Mater Sci 28 2 2003 155 168 Proceedings of the Symposium on Software Development for Process and Materials Design
26. F. Costanzo, P.L. Silvestrelli, and F. Ancilotto Physisorption, diffusion, and chemisorption pathways of H(2) molecule on graphene and on (2,2) carbon nanotube by first principles calculations J Chem Theory Comput 8 4 2012 1288 1294 ST - Physisorption, Diffusion, and Chem
27. 2-bonded carbon structures: ab-initio study J Korean Phys Soc 57 4 2010 Oct 778
28. J. Zhang, J. Zhao, and J. Lu Intrinsic strength and failure behaviors of graphene grain boundaries ACS Nano 6 3 2012 2704 2711
29. Wong J, Tam J, Yadav S, Singh CV. A van der Waals DFT comparison of metal decorated graphene systems for hydrogen adsorption. Unpublished;.
30. 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 17 2009 173102
31. L. Chen, H. Hu, Y. Ouyang, H.Z. Pan, Y.Y. Sun, and F. Liu Atomic chemisorption on graphene with StoneThrowerWales defects Carbon 49 10 2011 3356 3361
32. C. Loken, D. Gruner, L. Groer, R. Peltier, N. Bunn, and M. Craig et al. SciNet: lessons learned from building a power-efficient top-20 system and data centre J Phy Conf Ser 256 2010 012026