title: Probing the structure, stability and hydrogen adsorption of lithium functionalized isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by density functional theory.
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.
authors.affiliation: Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
authors.forename: Natarajan Sathiyamoorthy
authors.initials: NS
authors.lastname: Venkataramanan
authors.affiliation: Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
authors.forename: Ryoji
authors.initials: R
authors.lastname: Sahara
authors.affiliation: Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Mizuseki
authors.affiliation: Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
authors.forename: Yoshiyuki
authors.initials: Y
authors.lastname: Kawazoe
mesh_terms: D000327:Adsorption; D003035:Cobalt / Q000737:chemistry; D003300:Copper / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry; D008094:Lithium / Q000737:chemistry*; D008670:Metals / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry; D009930:Organic Chemicals / Q000737:chemistry*; D015032:Zinc / Q000737:chemistry
chemical_list: D008670:Metals; D009930:Organic Chemicals; D003035:Cobalt; D003300:Copper; D009532:Nickel; D006859:Hydrogen; D008094:Lithium; D007501:Iron; D015032:Zinc