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

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

Natarajan Sathiyamoorthy Venkataramanan* email, Ryoji Saharaemail, Hiroshi Mizusekiemail and Yoshiyuki Kawazoeemail
Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan
* Author to whom correspondence should be addressed.
Received: 21 February 2009; in revised form: 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

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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.

AMA Style

Venkataramanan NS, 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. International Journal of Molecular Sciences. 2009; 10(4):1601-1608.

Chicago/Turabian Style

Venkataramanan, Natarajan Sathiyamoorthy; Sahara, Ryoji; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki. 2009. "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. 10, no. 4: 1601-1608.

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