Transition-metal-ethylene complexes as high-capacity hydrogen-storage media
Date
2006
Editor(s)
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
Physical Review Letters
Print ISSN
0031-9007
Electronic ISSN
Publisher
American Physical Society
Volume
97
Issue
22
Pages
226102-1 - 226102-4
Language
English
Type
Journal Title
Journal ISSN
Volume Title
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Abstract
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 ∼14wt%. 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.