Skip to main content Accessibility help
×
Home

Molecular Modeling Studies on a series of Metal-Organic Frameworks

  • Tae-Bum Lee (a1), Daejin Kim (a1), Seung-Hoon Choi (a1), Eungsung Lee (a2), Youjin Oh (a2), Jihye Yoon (a2) and Jaheon Kim (a2)...

Abstract

In order to explore rational designs and synthetic strategies toward efficient hydrogen storage materials, quantum mechanical calculations and grand canonical Monte Carlo simulations have been carried out on a series of the Metal-Organic Frameworks containing various organic linkers. The calculations for specific surface areas and the shape of frontier orbitals for various frameworks indicate that the hydrogen storage capacity is largely dependent on the effective surface area of the material, rather than the free volume. Based on the iso-electrostatic potential surface from density functional calculations and the theoretical amount of adsorbed hydrogen from the grand canonical Monte Carlo calculations, it was also found that the electron localization around the organic linker plays an important role in the hydrogen storage capacity of Metal-Organic Frameworks. The prediction of the modeling study is supported by the hydrogen adsorption experiments with IRMOF-1 and -3, revealing the more enhanced hydrogen storage capacity of IRMOF-3 compared with that of IRMOF-1 at 77 K and H2 1 atm.

Copyright

References

Hide All
1. Yaghi, O. M., Eddaoudi, M., Li, H., Kim, J. and Rosi, N., U. S. Patent Application 2003/0004364.
2. Hübner, O., Glöss, A., Fitchtner, M. and Klopper, W., J. Phys. Chem. A 108, 3019 (2004)
3. Vishnyakov, A., Ravikovitch, P. I., Neimark, A. V., Bulow, M. and Wang, Q. M., Nano Lett. 3, 713 (2003)
4. Becke, A. D., J. Chem. Phys. 88, 2547 (1988)
5. Lee, C., Yang, W. and Parr, R. G., Phys. Rev. B 37, 785 (1988)
6. Delley, B., J. Chem. Phys. 92, 508 (1990)
7. Rappe, A. K., Casewit, C. J., Colwell, K. S. and Goddard, W. A. III, J. Am. Chem. Soc. 114, 10024 (1992)
8. Rappe, A. K. and Goddard, W. A. III, J. Phys. Chem. 95, 3358 (1991)
9. Okamoto, Y. and Miyamoto, Y., J. Phys. Chem. B 105, 3470 (2001)
10. Constabaris, G., Sams, J. and Halsey, G., J. Phys. Chem. 65, 367 (1961)
11. Pace, E. L. and Siebert, A. R., Phys. Chem. 63, 1398 (1959)
12. Rowsell, J. L. C., Millward, A. R., Park, K. S. and Yaghi, O. M., J. Am. Chem. Soc. 126, 5666. (2004)

Related content

Powered by UNSILO

Molecular Modeling Studies on a series of Metal-Organic Frameworks

  • Tae-Bum Lee (a1), Daejin Kim (a1), Seung-Hoon Choi (a1), Eungsung Lee (a2), Youjin Oh (a2), Jihye Yoon (a2) and Jaheon Kim (a2)...

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.