Light metals decorated covalent triazine-based frameworks as a high capacity hydrogen storage medium

Journal of Materials Chemistry A

Volumn 1, Issue 38, 2013, Pages 11705-11710

  Chen, Xiaowei ^a   Yuan, Feng ^a   Gu, Qinfen ^b   Yu, Xuebin ^a  

^a FUDAN UNIVERSITY   (China)

^b AUSTRALIAN SYNCHROTRON   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AVERAGE BINDING ENERGY; CALCULATION RESULTS; CLUSTERING PROBLEMS; COVALENT TRIAZINE-BASED FRAMEWORKS; GRAVIMETRIC DENSITY; HYDROGEN ADSORPTION CAPACITY; HYDROGEN STORAGE MEDIUM; STRUCTURAL STABILITIES;

CALCIUM; CALCULATIONS; HYDROGEN STORAGE; SODIUM; STABILITY; SUBSTRATES;

LITHIUM;

EID: 84884146890     PISSN: 20507488     EISSN: 20507496     Source Type: Journal    
DOI: 10.1039/c3ta11940h     Document Type: Article

References (38)

1. H. Lee J. Ihm M. L. Cohen S. G. Louie Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage Nano Lett. 2010 10 3 793 798
2. A. Du Z. Zhu S. C. Smith Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations J. Am. Chem. Soc. 2010 132 9 2876 2877
3. G. Kim S.-H. Jhi N. Park S. G. Louie M. L. Cohen Optimization of Metal Dispersion in Doped Graphitic Materials for Hydrogen Storage Phys. Rev. B: Condens. Matter Mater. Phys. 2008 78 8 085408
4. A. D. K. Jones T. Bekkedahl C. Kiang Storage of Hydrogen in Single-Walled Carbon Nanotubes Nature 1997 386 377
5. S. S. Han H. M. Lee Adsorption Properties of Hydrogen on (10, 0) Single-Walled Carbon Nanotube Through Density Functional Theory Carbon 2004 42 11 2169 2177
6. B. Panella M. Hirscher S. Roth Hydrogen Adsorption in Different Carbon Nanostructures Carbon 2005 43 10 2209 2214
7. A. Nikitin X. Li Z. Zhang H. Ogasawara H. Dai A. Nilsson Hydrogen Storage in Carbon Nanotubes Through the Formation of Stable CH Bonds Nano Lett. 2008 8 1 162 167
8. H. Lee J. Ihm M. L. Cohen S. G. Louie Calcium-Decorated Carbon Nanotubes for High-Capacity Hydrogen Storage: First-Principles Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2009 80 11 115412
9. Y. Liu C. M. Brown D. A. Neumann D. B. Geohegan A. A. Puretzky C. M. Rouleau H. Hu D. Styers-Barnett P. O. Krasnov B. I. Yakobson Metal-Assisted Hydrogen Storage on Pt-Decorated Single-Walled Carbon Nanohorns Carbon 2012 50 13 4953 4964
10. 60 Fullerene: An Ab Initio Study Nano Lett. 2008 8 1 13 19
11. M. Yoon S. Yang C. Hicke E. Wang D. Geohegan Z. Zhang Calcium as the Superior Coating Metal in Functionalization of Carbon Fullerenes for High-Capacity Hydrogen Storage Phys. Rev. Lett. 2008 100 20 206806
12. 60 J. Am. Chem. Soc. 2006 128 30 9741 9745
13. O. V. Pupysheva A. A. Farajian B. I. Yakobson Fullerene Nanocage Capacity for Hydrogen Storage Nano Lett. 2008 8 3 767 774
14. N. Park K. Choi J. Hwang D. W. Kim D. O. Kim J. Ihm Progress on First-Principles-Based Materials Design for Hydrogen Storage Proc. Natl. Acad. Sci. U. S. A. 2012 109 49 19893 19899
15. M. Li Y. Li Z. Zhou P. Shen Z. Chen Ca-Coated Boron Fullerenes and Nanotubes as Superior Hydrogen Storage Materials Nano Lett. 2009 9 5 1944 1948
16. R. C. Lochan M. Head-Gordon Computational Studies of Molecular Hydrogen Binding Affinities: The Role of Dispersion Forces, Electrostatics, and Orbital Interactions Phys. Chem. Chem. Phys. 2006 8 12 1357 1370
17. T. Yildirim S. Ciraci Titanium-Decorated Carbon Nanotubes As A Potential High-Capacity Hydrogen Storage Medium Phys. Rev. Lett. 2005 94 17 175501
18. E. Klontzas E. Tylianakis G. E. Froudakis On the Enhancement of Molecular Hydrogen Interactions in Nanoporous Solids for Improved Hydrogen Storage J. Phys. Chem. Lett. 2011 2 1824 1830
19. E. Durgun S. Ciraci W. Zhou T. Yildirim Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media Phys. Rev. Lett. 2006 97 22 226102
20. P. B. Sorokin H. Lee L. Y. Antipina A. K. Singh B. I. Yakobson Calcium-Decorated Carbyne Networks as Hydrogen Storage Media Nano Lett. 2011 11 7 2660 2665
21. C. Ataca E. Aktürk S. Ciraci Hydrogen Storage of Calcium Atoms Adsorbed on Graphene: First-Principles Plane Wave Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2009 79 4 041406
22. C. Cazorla S. Shevlin Z. Guo First-Principles Study of the Stability of Calcium-Decorated Carbon Nanostructures Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 15 155454
23. E. Klontzas E. Tylianakis G. E. Froudakis Designing 3D COFs With Enhanced Hydrogen Storage Capacity Nano Lett. 2010 10 2 452 454
24. P. Reunchan S.-H. Jhi Metal-Dispersed Porous Graphene for Hydrogen Storage Appl. Phys. Lett. 2011 98 9 093103
25. M. J. Bojdys J. Jeromenok A. Thomas M. Antonietti Rational Extension of the Family of Layered, Covalent, Triazine-Based Frameworks With Regular Porosity Adv. Mater. 2010 22 19 2202 2205
26. P. Kuhn M. Antonietti A. Thomas Porous, Covalent Triazine-Based Frameworks Prepared by Ionothermal Synthesis Angew. Chem., Int. Ed. 2008 47 18 3450 3453
27. R. Palkovits M. Antonietti P. Kuhn A. Thomas F. Schüth Solid Catalysts For The Selective Low-Temperature Oxidation of Methane to Methanol Angew. Chem., Int. Ed. 2009 48 37 6909 6912
28. G. Kresse J. Furthmüller Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using A Plane-Wave Basis Set Phys. Rev. B: Condens. Matter 1996 54 16 11169
29. J. P. Perdew K. Burke M. Ernzerhof Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996 77 18 3865 3868
30. J. P. Perdew K. Burke Y. Wang Generalized Gradient Approximation for the Exchange-Correlation Hole of A Many-Electron System Phys. Rev. B: Condens. Matter 1996 54 23 16533 16539
31. P. E. Blöchl Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter 1994 50 24 17953
32. H. J. Monkhorst J. D. Pack Special Points for Brillouin-Zone Integrations Phys. Rev. B: Solid State 1976 13 12 5188 5192
33. S. Grimme Semiempirical GGA-Type Density Functional Constructed With A Long-Range Dispersion Correction J. Comput. Chem. 2006 27 15 1787 1799
34. A. P. Côté A. I. Benin N. W. Ockwig M. Okeeffe A. J. Matzger O. M. Yaghi Porous, Crystalline, Covalent Organic Frameworks Science 2005 310 5751 1166 1170
35. K. Fair X. Cui L. Li C. Shieh R. Zheng Z. Liu B. Delley M. Ford S. Ringer C. Stampfl Hydrogen Adsorption Capacity of Adatoms on Double Carbon Vacancies of Graphene: A Trend Study from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2013 87 1 014102
36. Y. Sun K. Lee Y.-H. Kim S. Zhang Ab Initio Design of Ca-Decorated Organic Frameworks For High Capacity Molecular Hydrogen Storage with Enhanced Binding Appl. Phys. Lett. 2009 95 3 033109
37. C. Cazorla S. Shevlin Z. Guo First-principles study of the stability of calcium-decorated carbon nanostructures Phys. Rev. B: Condens. Matter Mater. Phys. 2010 82 15 155454
38. P. Zhu V. Meunier Electronic Properties of Two-Dimensional Covalent Organic Frameworks J. Chem. Phys. 2012 137 244703