%0 Journal Article
%T Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory
%A Natarajan Sathiyamoorthy Venkataramanan
%A Ryoji Sahara
%A Hiroshi Mizuseki
%A Yoshiyuki Kawazoe
%J International Journal of Molecular Sciences
%D 2009
%I MDPI AG
%R 10.3390/ijms10041601
%X 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.
%K Density functional Theory (DFT)
%K Metal-organic frameworks (MOF¡¯s)
%K Hydrogen storage: Li-functionalization
%U http://www.mdpi.com/1422-0067/10/4/1601