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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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Int. J. Mol. Sci. 2009, 10(4), 1601-1608; https://0-doi-org.brum.beds.ac.uk/10.3390/ijms10041601
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)
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. View Full-Text
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
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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. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms10041601

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. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms10041601

Chicago/Turabian Style

Venkataramanan, Natarajan Sathiyamoorthy, Ryoji Sahara, Hiroshi Mizuseki, and Yoshiyuki Kawazoe. 2009. "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 10, no. 4: 1601-1608. https://0-doi-org.brum.beds.ac.uk/10.3390/ijms10041601

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