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APS » Journals » Phys. Rev. Lett. » Volume 97 » Issue 22
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Phys. Rev. Lett. 97, 226102 (2006) [4 pages]

Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media

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E. Durgun1,2, S. Ciraci1,2,*, W. Zhou3,4, and T. Yildirim3,4
1Department of Physics, Bilkent University, Ankara 06800, Turkey
2UNAM-National Nanotechnology Research Center, Bilkent University, Ankara 06800, Turkey
3NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA
4Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA

Received 1 September 2006; published 30 November 2006

From first-principles calculations, we predict that a single ethylene molecule can form a stable complex with two transition metals (TM) such as Ti. The resulting TM-ethylene complex then absorbs up to ten hydrogen molecules, reaching to gravimetric storage capacity of ∼14  wt %. Dimerization, polymerizations, and incorporation of the TM-ethylene complexes in nanoporous carbon materials are also discussed. Our results are quite remarkable and open a new approach to high-capacity hydrogen-storage materials discovery.

© 2006 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.97.226102
DOI:
10.1103/PhysRevLett.97.226102
PACS:
68.43.Bc, 81.07.−b, 84.60.Ve

*Electronic address: ciraci@fen.bilkent.edu.tr

 
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