CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4
A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH{sub 4}, but also provides an unambiguous understanding of how the catalysts work. The stability of NaAlH{sub 4} originates from the charge transfer from Na to the AlH{sub 4} moiety, resulting in an ionic bond between Na{sup +} and AlH{sub 4}{sup -} and a covalent bond between Al and H. Interaction of NaAlH{sub 4} with an electro-negative substrate such as carbon fullerene or nanotube affects the ability of Na to donate its charge to AlH{sub 4}, consequently weakening the Al-H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H{sub 2} to reverse the dehydrogenation reaction. Ab initio molecular dynamics simulation further reveals the time evolution of the charge transfer process with hydrogen desorption occurring when the charge transfer is complete.
- Research Organization:
- SRS
- Sponsoring Organization:
- DOE
- DOE Contract Number:
- AC09-96SR18500
- OSTI ID:
- 933165
- Report Number(s):
- WSRC-STI-2008-00330
- Journal Information:
- Science, Journal Name: Science; ISSN 0193-4511; ISSN SCEHDK
- Country of Publication:
- United States
- Language:
- English
Similar Records
Dynamic in-situ X-ray Diffraction of Catalyzed Alanates
Understanding the Role of Ti in Reversible Hydrogen Storage as Sodium Alanate: A Combined Experimental and Density Functional Theoretical Approach