Abstract
Presence of ∼2-4 % Ti is critical for reversible hydrogenation/ rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlU4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.
| Original language | English |
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| Title of host publication | Materials and Technology for Hydrogen Storage and Generation |
| Pages | 8-14 |
| Number of pages | 7 |
| Publication status | Published - Dec 1 2005 |
| Event | 2005 MRS Spring Meeting - San Francisco, CA, United States Duration: Mar 28 2005 → Apr 1 2005 |
Publication series
| Name | Materials Research Society Symposium Proceedings |
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| Volume | 884 |
| ISSN (Print) | 0272-9172 |
Other
| Other | 2005 MRS Spring Meeting |
|---|---|
| Country | United States |
| City | San Francisco, CA |
| Period | 3/28/05 → 4/1/05 |
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ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering
Cite this
Chaudhuri, S., & Muckerman, J. T. (2005). A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4. In Materials and Technology for Hydrogen Storage and Generation (pp. 8-14). (Materials Research Society Symposium Proceedings; Vol. 884).