**************** The 7th., Lab Seminar *****************

Date: Tue, July 18, 2006  PM 1:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Haruko Hitomi

Title: Computational Study of Hydrogen binding by Metal-Organic Framework-5

Abstruct:
 We report the results of quantum chemistry calculations on H2 binding by 
the metal-organic framework-5 (MOF)-5. Density functional theory calculations 
were used to calculate the atomic positions, lattice constant, and effective 
atomic charges from the electrostatic potential for the MOF-5 crystal structure. 
Second-order M?ller-Plesset perturbation theory was used to calculate the binding 
energy of H2 to benzene and H2-1,4-benzenedicarboxylate-H2. The binding energy 
results were 4.77 kJ/mol for benzene, 5.27 kJ/mol for H2-1,4-benzenedicarboxylate-H2. 
We also estimate binding of 5.38 kJ/mol for Li-1,4-benzenedicarboxylate-Li and 
6.86 kJ/mol at the zinc oxide corners using second-order M?ller-Plesset perturbation 
theory. In order to compare our theoretical calculations to the experimental hydrogen 
storage results, grand canonical Monte Carlo calculations were performed. The Monte 
Carlo simulations identify a high energy binding site at the corners that quickly 
saturated with 1.27 H2 molecules at 78 K. At 300 K, a broad range of binding sites are
observed.

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