**************** The 14th., Lab Seminar ****************************

Date: Wed, November 22, 2006  AM 10:30-

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

Speaker: Yusuke Ohta

Title: Understanding Hydrogen Adsorption in Metal-Organic Frameworks
with Open Metal Sites: A Computational Study
Q. Yang and C. Zhong
J. Phys. Chem. B 110 (2006) 655-658.

Abstract:
 Recent experimental investigations show that the open metal sites may
have a favorable impact on the hydrogen adsorption capacity of metal
-organic frameworks (MOFs); however, no definite evidence has been
obtained to date and little is known on the interactions between
hydrogen and the pore walls of this kind of MOFs.   In this work,
a combined grand canonical Monte Carlo simulation and density
functional theory calculation is performed on the adsorption of
hydrogen in MOF-505, a recently synthesized MOF with open
metal sites, to provide insight into molecular-level details of
the underlying mechanisms.

*********************************************************************