Skip to main content Accessibility help
×
Home

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

  • Daejin Kim (a1), Tae Bum Lee (a2), Seung-Hoon Choi (a3), Sang Beom Choi (a4), Jihye Yoon (a5) and Jaheon Kim (a6)...

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.

Copyright

References

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

Keywords

Related content

Powered by UNSILO

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

  • Daejin Kim (a1), Tae Bum Lee (a2), Seung-Hoon Choi (a3), Sang Beom Choi (a4), Jihye Yoon (a5) and Jaheon Kim (a6)...

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.