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 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.
Venkataramanan
Natarajan Sathiyamoorthy
NS
Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
Sahara
Ryoji
R
Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
Mizuseki
Hiroshi
H
Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
Kawazoe
Yoshiyuki
Y
Institute for Materials Research(IMR), 2-1-1, Katahira, Aoba-Ku, Sendai, 980 8577, Japan.
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
D008670:Metals; D009930:Organic Chemicals; D003035:Cobalt; D003300:Copper; D009532:Nickel; D006859:Hydrogen; D008094:Lithium; D007501:Iron; D015032:Zinc