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Int. J. Mol. Sci. 2009, 10(4), 1601-1608; doi:10.3390/ijms10041601

Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory

Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan
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Author to whom correspondence should be addressed.
Received: 21 February 2009 / Revised: 5 March 2009 / Accepted: 9 April 2009 / Published: 14 April 2009
(This article belongs to the Special Issue Applications of Density Functional Theory)
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Abstract

Li adsorption on isoreticular MOFs with metal Fe, Cu, Co, Ni and Zn was studied using density function theory. Li functionalization shows a considerable structural change associated with a volume change in isoreticular MOF-5 except for the Zn metal center. Hydrogen binding energies on Li functionalized MOFs are seen to be in the range of 0.2 eV, which is the desired value for an ideal reversible storage system. This study has clearly shown that Li doping is possible only in Zn-based MOF-5, which would be better candidate to reversibly store hydrogen.
Keywords: Density functional Theory (DFT); Metal-organic frameworks (MOF’s); Hydrogen storage: Li-functionalization Density functional Theory (DFT); Metal-organic frameworks (MOF’s); Hydrogen storage: Li-functionalization
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Venkataramanan, N.S.; Sahara, R.; Mizuseki, H.; Kawazoe, Y. Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory. Int. J. Mol. Sci. 2009, 10, 1601-1608.

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