Computational design of porous organic frameworks for high-capacity hydrogen storage by incorporating lithium tetrazolide moieties

Journal of Physical Chemistry Letters

Volumn 1, Issue 19, 2010, Pages 2753-2756

  Sun, Yingxin ^a   Ben, Teng ^b   Wang, Lin ^a   Qiu, Shilun ^b   Sun, Huai ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC GROUP; COMPUTATIONAL DESIGN; FIRST-PRINCIPLES; GCMC SIMULATION; HIGH-CAPACITY; HYDROGEN MOLECULE; HYDROGEN STORAGE CAPACITIES; HYDROGEN UPTAKE; INTERACTION ENERGIES; LITHIUM ATOMS; MULTIPLE BINDING SITES;

BINDING ENERGY; BINDING SITES; BIOCHEMISTRY; HYDROGEN; LITHIUM; POROUS MATERIALS;

HYDROGEN STORAGE;

EID: 77957914812     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz100894u     Document Type: Article

References (30)

1. Rosi, N. L.; Eckert, J.; Eddaoudi, M.; Vodak, D. T.; Kim, J.; O'Keeffe, M.; Yaghi, O. M. Hydrogen Storage in Microporous Metal-Organic Frameworks Science 2003, 300, 1127-1129
2. Dincǎ, M.; Long, J. R. Hydrogen Storage in Microporous Metal-Organic Frameworks with Exposed Metal Sites Angew. Chem., Int. Ed. 2008, 47, 6766-6779
3. Long, J. R.; Yaghi, O. M. The Pervasive Chemistry of Metal-Organic Frameworks Chem. Soc. Rev. 2009, 38, 1213-1214
4. Haldoupis, E.; Nair, S.; Sholl, D. S. Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations J. Am. Chem. Soc. 2010, 132, 7528-7539
5. Dubbeldam, D.; Walton., K. S.; Ellis, D. E.; Snurr, R. Q. Exceptional Negative Thermal Expansion in Isoreticular Metal-Organic Frameworks Angew. Chem., Int. Ed. 2007, 46, 4496-4499
6. Côté, A. P.; Benin, A. I.; Ockwig, N. W.; O'Keeffe, M.; Matzger, A. J.; Yaghi, O. M. Porous, Crystalline, Covalent Organic Frameworks Science 2005, 310, 1166-1170
7. El-Kaderi, H. M.; Hunt, J. R.; Mendoza-Cortés, J. L.; Côté, A. P.; Taylor, R. E.; O'Keeffe, M.; Yaghi, O. M. Designed Synthesis of 3D Covalent Organic Frameworks Science 2007, 316, 268-272
8. Han, S. S.; Mendoza-Cortés, J. L.; Goddard, W. A. Recent Advances on Simulation and Theory of Hydrogen Storage in Metal-Organic Frameworks and Covalent Organic Frameworks Chem. Soc. Rev. 2009, 38, 1460-1476
9. Barbatti, M.; Jalbert, G.; Nascimento, M. A. C. The Effects of the Presence of an Alkaline Atomic Cation in A Molecular Hydrogen Environment J. Chem. Phys. 2001, 114, 2213-2218
10. Klontzas, E.; Mavrandonakis, A.; Tylianakis, E.; Froudakis, G. E. Improving Hydrogen Storage Capacity of MOF by Functionalization of the Organic Linker with Lithium Atoms Nano Lett. 2008, 8, 1572-1576
11. Dalach, P.; Frost, H.; Snurr, R. Q.; Ellis, D. E. Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal-Organic Frameworks J. Phys. Chem. C 2008, 112, 9278-9284
12. 2 Uptake by Alkali-Doped Carbon Nanotubes Under Ambient Pressure and Moderate Temperatures Science 1999, 285, 91-93
13. Pinkerton, F. E.; Wicke, B. G.; Olk, C. H.; Tibbetts, G. G.; Meisner, G. P.; Meyer, M. S.; Herbst, J. F. Thermogravimetric Measurement of Hydrogen Absorption in Alkali-Modified Carbon Materials J. Phys. Chem. B 2000, 104, 9460-9467
14. 7Li NMR) and Their Potentiality for Hydrogen Adsorption J. Phys. Chem. Solids 2006, 67, 1182-1185
15. Wang, X. L.; Zeng, Z.; Ahn, H. J.; Wang, G. X. First-Principles Study on the Enhancement of Lithium Storage Capacity in Boron Doped Graphene Appl. Phys. Lett. 2009, 95, 183103
16. 2 Storage at Ambient Temperature J. Am. Chem. Soc. 2007, 129, 8422-8423
17. Cao, D. P.; Lan, J. H.; Wang, W. C.; Smit, B. Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials Angew. Chem., Int. Ed. 2009, 48, 4730-4733
18. Ferre-Vilaplana, A. Storage of Hydrogen Adsorbed on Alkali Metal Doped Single-Layer All-Carbon Materials J. Phys. Chem. C 2008, 112, 3998-4004
19. Zhu, Z. H.; Lu, G. Q.; Smith, S. C. Comparative Study of Hydrogen Storage in Li- and K-Doped Carbon Materials - Theoretically Revisited Carbon 2004, 42, 2509-2514
20. Mulfort, K. L.; Hupp, J. T. Chemical Reduction of Metal-Organic Framework Materials as a Method to Enhance Gas Uptake and Binding J. Am. Chem. Soc. 2007, 129, 9604-9605
21. Himsl, D.; Wallacher, D.; Hartmann, M. Improving the Hydrogen-Adsorption Properties of a Hydroxy-Modified MIL-53(Al) Structural Analogue by Lithium Doping Angew. Chem., Int. Ed. 2009, 48, 4639-4642
22. Yang, S. H.; Lin, X.; Blake, A. J.; Walker, G. S.; Hubberstey, P.; Champness, N. R.; Schröder, M. Cation-Induced Kinetic Trapping and Enhanced Hydrogen Adsorption in a Modulated Anionic Metal-Organic Framework Nat. Chem. 2009, 1, 487-493
23. Dincǎ, M.; Yu, A. F.; Long, J. R. Microporous Metal-Organic Frameworks Incorporating 1,4-Benzeneditetrazolate: Syntheses, Structures, and Hydrogen Storage Properties J. Am. Chem. Soc. 2006, 128, 8904-8913
24. Zhong, D. C.; Lin, J. B.; Lu, W. G.; Jiang, L.; Lu, T. B. Strong Hydrogen Binding within a 3D Microporous Metal-Organic Framework Inorg. Chem. 2009, 48, 8656-8658
25. Pachfule, P.; Das, R.; Poddar, P.; Banerjee, R. Structural, Magnetic, and Gas Adsorption Study of a Two-Dimensional Tetrazole-Pyrimidine Based Metal-Organic Framework Cryst. Growth Des. 2010, 10, 2475-2478
26. Zhong, D. C.; Lu, W. G.; Jiang, L.; Feng, X. L.; Lu, T. B. Three Coordination Polymers Based on 1 H -Tetrazole (HTz) Generated via in Situ Decarboxylation: Synthesis, Structures, and Selective Gas Adsorption Properties Cryst. Growth Des. 2010, 10, 739-746
27. Ben, T.; Ren, H.; Ma, S. Q.; Cao, D. P.; Lan, J. H.; Jing, X. F.; Wang, W. C.; Xu, J.; Deng, F.; Simmons, J. M. Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area Angew. Chem., Int. Ed. 2009, 48, 9457-9460
28. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A., III; Skiff, W. M. UFF, A Full Periodic Table Force Field for Molecular Mechanics and Molecular Dynamics Simulations J. Am. Chem. Soc. 1992, 114, 10024-10035
29. Rappé, A. K.; Goddard, W. A., III. Charge Equilibration for Molecular Dynamics Simulations J. Phys. Chem. 1991, 95, 3358-3363
30. Fu, J.; Sun, H. An Ab Initio Force Field for Predicting Hydrogen Storage in IRMOF Materials J. Phys. Chem. C 2009, 113, 21815-21824