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

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

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Bibliographic Details
Main Authors: Yoshiyuki Kawazoe, Ryoji Sahara, Hiroshi Mizuseki, Natarajan Sathiyamoorthy Venkataramanan
Format: Article
Language:English
Published: MDPI AG 2009-04-01
Series:International Journal of Molecular Sciences
Subjects:
Density functional Theory (DFT)
Metal-organic frameworks (MOF’s)
Hydrogen storage: Li-functionalization
Online Access:http://www.mdpi.com/1422-0067/10/4/1601/

Internet

http://www.mdpi.com/1422-0067/10/4/1601/

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