Original Publication Date
The Journal of Chemical Physics
DOI of Original Publication
Date of Submission
We show that the 18-electron rule can be used to design new organometallic systems that can store hydrogen with large gravimetric density. In particular, Ti containing organic molecules such as C4H4, C5H5, and C8H8 can store up to 9wt% hydrogen, which meets the Department of Energy target for the year 2015. More importantly, hydrogen in these materials is stored in molecular form with an average binding energy of about 0.55eV∕H2 molecule, which is ideal for fast kinetics. Using molecular orbitals we have analyzed the maximum number of H2 molecules that can be adsorbed as well as the nature of their bonding and orientation. The charge transfer from the H2 bonding orbital to the empty dxy and dx2−y2 orbitals of Ti has been found to be singularly responsible for the observed binding of the hydrogen molecule. It is argued that early transition metals are better suited for optimal adsorption/desorption of hydrogen.
Kiran, B., Kandalam, A. K., Jena, P. Hydrogen storage and the 18-electron rule. The Journal of Chemical Physics 124, 224703 (2006). Copyright © 2006 AIP Publishing LLC.
Is Part Of
VCU Physics Publications