Hostname: page-component-586b7cd67f-tf8b9 Total loading time: 0 Render date: 2024-11-23T09:08:30.994Z Has data issue: false hasContentIssue false
  • English
  • Français

Quantitative Structure-Uptake Relationship of Metal-Organic Frameworks as Hydrogen Storage Material

Published online by Cambridge University Press:  01 February 2011

Daejin Kim ,
Tae Bum Lee ,
Seung-Hoon Choi ,
Sang Beom Choi ,
Jihye Yoon  and
Jaheon Kim
Daejin Kim
Affiliation:
[email protected], Insilicotech Co., Ltd., CRD, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Tae Bum Lee
Affiliation:
[email protected], Insilicotech Co., Ltd., CRD, A-1101, Kolontripolis, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Seung-Hoon Choi
Affiliation:
[email protected], Insilicotech Co., Ltd., CRD, A-1101, Kolontripol is, 210, Geumgok-Dong, Bundang-Gu, Seongnam, Gyeonggi-Do, 463-943, Korea, Republic of
Sang Beom Choi
Affiliation:
[email protected], Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
Jihye Yoon
Affiliation:
[email protected], Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
Jaheon Kim
Affiliation:
[email protected], Soongsil University, Department of Chemistry, 1-1, Sangdo-5Dong, Dongjak-Gu, Seoul, N/A, 156-743, Korea, Republic of
Get access

Abstract

We reported the relationship between the structure of metal-organic frameworks (MOFs) and the capability of hydrogen uptake. The QSPR (quantitative structure-property relationship) method was used to find out the factor which affects the adsorption amount of hydrogen molecule on the MOFs. The derivatives which were substituted by functionalized aromatic rings showed the effect of polarization within the identical topology of the frame and similar lattice constants. And the typical series of MOFs with different topology of the frames were investigated to examine the influence of topological change. For the consideration of saturation of hydrogen adsorption amounts, the result of fitting the adsorption curve with Langmuir-Freundlich equation was used to the QSPR approach additionally. We found out that the polar surface area plays a key role on the adsorption amount of hydrogen molecule into the MOFs and the specific value of electrostatic potential surface was calculated to indicate the interaction between hydrogen molecule and MOF.

Keywords

energy-storageadsorptionporosity
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 927: Symposium EE – Hydrogen Storage Materials , 2006 , 0927-EE03-15
Copyright
Copyright © Materials Research Society 2006

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Rowsell, J. L. C., and Yaghi, O. M., Angew. Chem. Int. Ed. 44, 4670 (2005).Google Scholar
2. Rosi, N. L., Eckert, J., Eddaoudi, M., Vodak, D. T., Kim, J., O'Keeffe, M. and Yaghi, O. M., Science 300, 1127 (2003).Google Scholar
3. Lee, E. Y., and Suh, M. P., Angew. Chem. Int. Ed. 43, 2798 (2004).Google Scholar
4. Dybtsev, D. N., Chun, H., and Kim, K., Angew. Chem. Int. Ed. 43, 5033 (2004).Google Scholar
5. Rowsell, J. L. C., Millward, A. R., Park, K. S., and Yaghi, O. M., J. Am. Chem. Soc. 126, 5666 (2004).Google Scholar
6. Kesanil, B., Cui, Y., Smith, M. R., Bittner, E. W., Bockrath, B. C., and Lin, W., Angew. Chem. Int. Ed. 44, 72 (2005).Google Scholar
7. Kubota, Y., Takata, M., Matsuda, R., Kitaura, R., Kitagawa, S., Kato, K., Sakata, M., Kobayashi, T. C., Angew. Chem., Int. Ed. 44, 920 (2005).Google Scholar
8. Férey, G., Latroche, M., Serre, C., Millange, F., Loiseau, T., and Percheron-Guégan, A., Chem. Commun. 24, 2976 (2003).Google Scholar
9. Dybtsev, D. N., Chun, H., Yoon, S. H., Kim, D., and Kim, K., J. Am. Chem. Soc. 126, 32 (2004).Google Scholar
10. Pan, L., Sander, M. B., Huang, X., Li, J., Smith, M., Bittner, E., Bockrath, B., and Johnson, J. K., J. Am. Chem. Soc. 126, 1308 (2004).Google Scholar
11. Seayad, A. M. and Antonelli, D. M., Adv. Mater 16, 765 (2004).Google Scholar
12. Okamoto, Y. and Miyamoto, Y., J. Phys. Chem. B 105, 3470 (2001).Google Scholar
13. Mueller, T. and Ceder, G., J. Phys. Chem. B 109, 17974 (2005).Google Scholar
14. Kim, D., Lee, T. B., Choi, S. B., Yoon, J. H., Kim, J., and Choi, S.-H., Chem. Phys. Lett. 420, 256 (2006).Google Scholar
15. Rogers, D. and Hopfinger, A.J., J. Chem. Inf. Comp. Sci. 34, 854 (1994).Google Scholar
16. Hawkins, D. M., Young, S. S. and Rusinko, A. III, Quant. Struct.-Act. Relat. 16, 296 (1997).Google Scholar
17. Rhee, A. M. Van, Stocker, J., Printzenhoff, D., Creech, C., Wagoner, P. K., and Spear, K. L., J. Comb. Chem. 3, 267 (2000).Google Scholar
18. Mosier, P. D. and Jurs, P. C., J. Chem. Inf. Comput. Sci. 42, 1460 (2002).Google Scholar
19. Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O'Keeffe, M., Yaghil, O. M., Science 295, 469 (2002).Google Scholar