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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/1455

Title: Hydrogen adsorption strength and sites in the metal organic framework MOF5: comparing experiment and model calculations.
Authors: Mulder, FM
Dingemans, TJ
Schimmel, HG
Ramirez-Cuesta, AJ
Kearley, GJ
Keywords: Inelastic Scattering
Hydrogen
Adsorption
Neutron Spectroscopy
Storage
Binding Energy
Issue Date: 3-Jul-2008
Publisher: Elsevier
Citation: Mulder, F. M., Dingemans, T. J., Schimmel, H. G., Ramirez-Cuesta, A. J., & Kearley, G. J. (2008). Hydrogen adsorption strength and sites in the metal organic framework MOF5: comparing experiment and model calculations. Chemical Physics, 351(1-3), 72-76.
Abstract: Hydrogen adsorption in porous, high surface area, and stable metal organic frameworks (MCF's) appears a novel route towards hydrogen storage materials [N.L. Rosij Eckert, M. Eddaoudi, D.T. Voclakj Kim M., O'Keeffe, O.M. Yaghi, Science 300 (2003) 1127: J.L.C. Rowsell, A.R. Millward, K. Sung Park O.M. Yaghi J,,. Am. Chem. Soc. 126 (2004) 5666; G. Ferey, M. Latroche, C. Serre, F. Millange, T. Loiseau, A. Percheron-Guegan, Chem. Commun. (2003) 2976; T. Loiseau, C. Serre, C. Huguenard, G. Fink, F. Taulelle, M. Henry T., Bataille, G. Ferey, Chem. Eur. J. 10 (2004) 1373]. A prerequisite for such materials is sufficient adsorption interaction strength for hydrogen adsorbed on the adsorption sites of the material because this facilitates successful operation under moderate temperature and pressure conditions. Here we report detailed information on the geometry of the hydrogen adsorption sites, based on the analysis of inelastic neutron spectroscopy (INS). The adsorption energies for the metal organic framework MOF5 equal about 800 K for part of the different sites, which is significantly higher than for narroporous carbon materials (-550 K) [H.G. Schimmel, GJ. Kearley, M.G. Nijkamp, C.T. Visser, K.P. de Jong, F.M. Mulder, Chem. Eur. J. 9 (2003) 4764], and is in agreement with what is found in first principles calculations [T. Sagara, J. Klassen, E. Ganz, J. Chem. Phys. 121 (2004) 12543; F.M. Mulder, T.J. Dingernans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113]. Assignments orthe INS spectra is realized using comparison with independently published model calculations [F.M. Mulder, T.J. Dingemans, M. Wagemaker, G.J. Kearley, Chem. Phys. 317 (2005) 113] and structural data IT. Yildirim, M.R. Hartman, Phys. Rev. Lett. 95 (2005) 215504]. © 2008, Elsevier Ltd.
URI: http://dx.doi.org/10.1016/j.chemphys.2008.03.034
http://apo.ansto.gov.au/dspace/handle/10238/1455
ISSN: 0301-0104
Appears in Collections:Journal Articles

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