A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code

International Journal of Hydrogen Energy

Volumn 33, Issue 2, 2008, Pages 746-754

  Torres, F J ^a   Ugliengo, P ^a   Civalleri, B ^a   Terentyev, A ^a   Pisani, C ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Ab initio calculations; Hydrogen storage; Zeolites

Indexed keywords

BINDING ENERGY; CODES (SYMBOLS); COMPUTATIONAL METHODS; ZEOLITES;

AB INITIO CALCULATIONS; CATIONIC POLARIZATION;

HYDROGEN STORAGE;

EID: 38849194728     PISSN: 03603199     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijhydene.2007.09.039     Document Type: Article

References (43)

1. Pacala S., and Socolow R. Stabilization wedges: solving the climate problem for the next 50 years with current technologies. Science 305 (2004) 968-972
2. Turner J.A. A realizable renewable energy future. Science 285 (1999) 687-689
3. Vogel G. Will the future dawn in the north. Science 305 (2004) 966-967
4. Crabtree G, Dresselhaus M, Buchanan M. The hydrogen economy. Phys Today (2004) 39-44.
5. Züttel A. Hydrogen storage methods. Naturewissenschaften 91 (2004) 157-172
6. Bhatia S.K., and Myers A.L. Optimum conditions for adsorptive storage. Langmuir 22 (2006) 1688-1700
7. Naab F.U., Dhoubhadel M., Gilbert J.R., et al. Direct measurement of hydrogen adsorption in carbon nanotubes/nanofibers by elastic recoil detection. Phys Lett A 352 (2006) 152-155
8. Rosi N.L., Eckert J., Eddaoudi M., et al. Hydrogen storage in microporous metal-organic frameworks. Science 300 (2003) 1127-1129
9. Sun D.F., Ma S.Q., Ke Y.X., et al. An interweaving MOF with high hydrogen uptake. J Am Chem Soc 128 (2006) 3896-3897
10. Zecchina A., Bordiga S., Vitillo J.G., et al. Liquid hydrogen in protonic chabazite. J Am Chem Soc 127 (2005) 6361-6366
11. Kazansky V.B., Borovkov V.Y., and Karge H.G. Low temperature hydrogen adsorption on sodium forms of faujasites: barometric measurements and drift spectra. Microporous Mesoporous Mater 22 (1998) 251-259
12. 2 and CO adsorption on Na zeolites. J Chem Soc Faraday Trans 90 (1994) 3367-3372
13. Makarova M.A., Zholobenko V.L., Al-Ghefalli K.M., et al. Brønsted acid sites in zeolites. J Chem Soc Faraday Trans 90 (1994) 1047-1054
14. 2 in NaA. J Chem Phys 109 (1998) 6469-6475
15. 2 in NaA by thermogravimetry. Langmuir 14 (1998) 7255-7259
16. Otero Aereán C., Manoilova O.V., Bonelli B., et al. Thermodynamics of hydrogen adsorption on the zeolite Li-ZSM-5. Chem Phys Lett 370 (2003) 631-635
17. 2) adducts in exchanged ZSM-5 zeolites. Chem Commun 2004: 2768-9.
18. Otero Aereán C., Rodríguez Delgado M., Turnes Palomino G., et al. Thermodynamic studies on hydrogen adsorption on the zeolites Na-ZSM-5 and K-ZSM-5. Microporous Mesoporous Mater 80 (2005) 247-252
19. Kazansky V.B. Drift spectra of adsorbed dihydrogen as a molecular probe for alkaline metal ions in faujasites. J Mol Catal A Chem 141 (1999) 83-94
20. Zecchina A., Spoto G., and Bordiga S. Probing the acid sites in confined spaces of microporous materials by vibrational spectroscopy. Phys Chem Chem Phys 7 (2005) 1627-1642
21. Nachtigall P., Garrone E., Turnes P.G., et al. FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER. Phys Chem Chem Phys 8 (2006) 2286-2292
22. Otero Aereán C., Turnes Palomino G., Garrone E., et al. Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER. J Phys Chem B 110 (2006) 395-402
23. + ions in the copper-modified ZSM-5 zeolite. Catal Lett 98 (2004) 77-79
24. + exchanged zeolites store molecular hydrogen? An ab-initio periodic study compared with low-temperature FTIR. J Phys Chem B 108 (2004) 8278-8286
25. Turnes Palomino G., Llop Carrayol M.R., and Otero Aereán C. Hydrogen adsorption on magnesium-exchanged zeolites. J Mater Chem 28 (2006) 2884-2885
26. Garrone E., Rodríguez Delgado M., Bonelli B., and Otero Aereán C. Ferreting out gas adsorption heats: the pseudo-isobaric method. Phys Chem Chem Phys 7 (2005) 3519-3522
27. Otero Aereán C., Nachtigallova D., Nachtigall P., et al. Thermodynamics of reversible gas adsorption on alkali-metal exchanged zeolites-the interplay of infrared spectroscopy and theoretical calculations. Phys Chem Chem Phys 9 (2007) 1421-1436
28. 2 complex in a Cu exchanged ZSM-5 zeolite. J Am Chem Soc 129 (2007) 8086-8087
29. 2 active sites in mordenite. J Phys Chem B 109 (2005) 22491-22501
30. Torres F.J., Civalleri B., Pisani C., and Ugliengo P. An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage. J Phys Chem B 110 (2006) 10467-10474
31. 2 with alkali-metal-exchanged zeolites: a quantum mechanical study. J Phys Chem C 2007;111:2505-13.
32. 2 interaction in alkali exchanged low-silica chabazite. Unpublished results.
33. Torres F.J., Civalleri B., Terentyev A., et al. Theoretical study of molecular hydrogen adsorption in Mg-exchanged chabazite. J Phys Chem C 111 (2007) 1871-1873
34. Gale J. The general utility lattice program (GULP). Western, Australia: Nanochemistry Research Institute, Curtin University of Technology. 1992-1994.
35. Gale J. GULP: a computer program for the symmetry-adapted simulation of solids. J Chem Soc Faraday Trans 93 (1997) 629-637
36. Sierka M., and Sauer J. Structure and reactivity of silica and zeolite catalysts by a combined quantum mechanics-shell-model potential approach based on DFT. Faraday Discuss 106 (1997) 41-62
37. Dovesi R, Saunders VR, Roetti C, et al. CRYSTAL06 user's manual. Torino, Italy: Università degli Studi di Torino; 2006.
38. Boys F.S., and Bernardi F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol Phys 19 (1970) 553-566
39. Dapprich S., Komaromi I., Byun K.S., et al. A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electrical field derivatives. TEOCHEM J Mol Struct 462 (1999) 1-21
40. Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 03, Revision C.02. Wallingford CT: Gaussian Inc; 2004.
41. Smith L., Eckert H., and Cheetman A.K. Site preferences in the mixed cation zeolite, Li-Na chabazite: a combined solid-state NMR and neutron diffraction study. J Am Chem Soc 122 (2000) 1700-1708
42. Lochan R.C., and Head-Gordon M. Computational studies of molecular hydrogen affinities: the role of dispersion forces, electrostatics, and orbital interactions. Phys Chem Chem Phys 8 (2006) 1357-1370
43. 2 adsorbed in all-silica and acidic chabazites. Unpublished results. 2007.