Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

On the nature of the interaction between H2 and metal-organic frameworks

Abstract

The mechanism of adsorption of molecular hydrogen (H2) on IRMOF-1 is studied at the MP2 level. The role of the two principal MOF components, the inorganic connector and the organic linker, for H2 adsorption is evaluated. Correlation methods and large basis sets are necessary to describe correctly the weak interactions (London dispersion) and to account for the polarisability of H2. We proof that the electrostatic interactions have a negligible contribution to the interaction energy and the adsorption mechanism is governed by London dispersion (3–5 kJ mol−1).

This is a preview of subscription content, log in to check access.

References

  1. 1

    Schlapbach L, Zuttel A (2001) Nature 414: 353

  2. 2

    Perng TP, Wu JK (2003) Mater Lett 57: 3437

  3. 3

    Yoon CW, Sneddon LG (2006) J Am Chem Soc 128: 13992

  4. 4

    Chen P, Wu X, Lin J, Tan KL (2006) Science 285: 91

  5. 5

    Dillon AC, Jones KM, Bekkedahl TA, Kiang CH, Bethune DS, Heben MJ (1997) Nature 386: 377

  6. 6

    Gogotsi Y, Dash RK, Yushin G, Yildirim T, Laudisio G, Fischer JE (2005) J Am Chem Soc 127: 16006

  7. 7

    Patchkovskii S, Tse JS, Yurchenko SN, Zhechkov L, Heine T, Seifert G (2005) Proc Natl Acad Sci USA 102: 10439

  8. 8

    Wang QY, Johnson JK (1999) J Chem Phys 110: 577

  9. 9

    Sudan P, Zuttel A, Mauron P, Emmenegger C, Wenger P, Schlapbach L (2003) Carbon 41: 2377

  10. 10

    Turnbull JD, Boninsegni M (2005) Phys Rev B 71: 205421-1

  11. 11

    Kuc A, Zhechkov L, Patchkovskii S, Seifert G, Heine T (2007) Nano Lett 7: 1

  12. 12

    Karfunkel HR, Dressler T (1992) J Am Chem Soc 114: 2285

  13. 13

    Kuc A, Seifert G (2006) Phys Rev B 74: 214104

  14. 14

    Panella B, Hirscher M, Roth S (2005) Carbon 43: 2209

  15. 15

    http://www1.eere.energy.gov/hydrogenandfuelcells/storage

  16. 16

    Kowalczyk P, Holyst R, Terrones M, Terrones H (2007) Phys Chem Chem Phys 9: 1786

  17. 17

    Patchkovskii S, Heine T (2007) Phys Chem Chem Phys 9: 2697

  18. 18

    Yaghi OM, O’Keeffe M, Ockwig NW, Chae HK, Eddaoudi M, Kim J (2003) Nature 423: 705

  19. 19

    Schlichte K, Kratzke T, Kaskel S (2004) Microporous Mesoporous Mater 73: 81

  20. 20

    Panella B, Hirscher M (2005) Adv Mater 17: 538

  21. 21

    Rosi NL, Eckert J, Eddaoudi M, Vodak DT, Kim J, O’Keeffe M, Yaghi OM (2003) Science 300: 1127

  22. 22

    Rowsell JLC, Eckert J, Yaghi OM (2005) J Am Chem Soc 127: 14904

  23. 23

    Buda C, Dunietz BD (2006) J Phys Chem B 110: 10479

  24. 24

    Mueller T, Ceder G (2005) J Phys Chem B 109: 17974

  25. 25

    Sagara T, Klassen J, Ganz E (2004) J Chem Phys 121: 12543

  26. 26

    Bordiga S, Vitillo JG, Ricchiardi G, Regli L, Cocina D, Zecchina A, Arstad B, Bjorgen M, Hafizovic J, Lillerud KP (2005) J Phys Chem B 109: 18237

  27. 27

    Samanta A, Furuta T, Li J (2006) J Chem Phys 125

  28. 28

    Lee TB, Kim D, Jung DH, Choi SB, Yoon JH, Kim J, Choi K, Choi SH (2007) Catal Today 120: 330

  29. 29

    Klontzas E, Mavrandonakis A, Froudakis GE, Carissan Y, Kopper W (2007) J Phys Chem C 111: 13635

  30. 30

    Kuc A, Heine T, Seifert G, Duarte HA (2008) Angew Chem Int Ed (submitted)

  31. 31

    Mulder FM, Dingemans TJ, Wagemaker M, Kearley GJ (2005) Chem Phys 317: 113

  32. 32

    Yildirim T, Hartman MR (2005) Phys Rev Let 95: 215504-1

  33. 33

    Grimme S (2006) J Comput Chem 27: 1787

  34. 34

    von Lilienfeld OA, Tavernelli I, Rothlisberger U, Sebastiani D (2004) Phys Rev Let 93

  35. 35

    Zhechkov L, Heine T, Patchkovskii S, Seifert G, Duarte HA (2005) J Chem Theory Comput 1: 841

  36. 36

    Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77: 3865

  37. 37

    Boys SF, Bernardi F (1970) Mol Phys 19: 553

  38. 38

    Becke AD (1993) J Chem Phys 98: 5648

  39. 39

    Ditchfield R, Hehre WJ, Pople JA (1971) J Chem Phys 54: 724

  40. 40

    Frisch MJT, Schlegel GW, Scuseria HB, Robb GE, Cheeseman MA, Montgomery JR Jr., Vreven JA, Kudin T, Burant KN, Millam JC, Iyengar JM, Tomasi SS, Barone J, Mennucci V, Cossi B, Scalmani M, Rega G, Petersson N, Nakatsuji GA, Hada H, Ehara M, Toyota M, Fukuda K, Hasegawa R, Ishida J, Nakajima M, Honda T, Kitao Y, Nakai O, Klene H, Li M, Knox X, Hratchian JE, Cross HP, Bakken JB, Adamo V, Jaramillo C, Gomperts J, Stratmann R, Yazyev RE, Austin O, Cammi AJ, Pomelli R, Ochterski C, Ayala JW, Morokuma PY, Voth K, Salvador GA, Dannenberg P, Zakrzewski JJ, Dapprich VG, Daniels S, Strain D, Farkas MC, Malick O, Rabuck DK, Raghavachari AD, Foresman K, Ortiz JB, Cui JV, Baboul Q, Clifford AG, Cioslowski S, Stefanov J, Liu BB, Liashenko G, Piskorz A, Komaromi P, Martin I, Fox RL, Keith DJ, Al-Laham T, Peng MA, Nanayakkara CY, Challacombe A, Gill M, Johnson PMW, Chen B, Wong W, Gonzalez MW, C., Pople JA (2004) Gaussian 03. Revision C.02 (Wallingford CT)

  41. 41

    Lee CT, Yang WT, Parr RG (1988) Phys Rev B 37: 785

  42. 42

    Ferre-Vilaplana A (2005) J Chem Phys 122: 104709

  43. 43

    Heine T, Zhechkov L, Seifert G (2004) Phys Chem Chem Phys 6: 980

  44. 44

    Kendall RA, Dunning TH, Harrison RJ (1992) J Chem Phys 96: 6796

  45. 45

    Rowsell JLC, Yaghi OM (2005) Angew Chem Int Ed 44: 4670

  46. 46

    Civalleri B, Napoli F, Noel Y, Roetti C, Dovesi R (2006) Crystengcomm 8: 364

Download references

Author information

Correspondence to Thomas Heine.

Additional information

Dedicated to the 60th birthday of Prof. Nino Russo.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Kuc, A., Heine, T., Seifert, G. et al. On the nature of the interaction between H2 and metal-organic frameworks. Theor Chem Account 120, 543–550 (2008). https://doi.org/10.1007/s00214-008-0439-2

Download citation

Keywords

  • London dispersion
  • Electrostatic interaction
  • IRMOF-1
  • MP2
  • DFT
  • Hydrogen storage