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 |
|---|---|
| Title of host publication | Materials Research Society Symposium Proceedings |
| Pages | 8-14 |
| Number of pages | 7 |
| Volume | 884 |
| Publication status | Published - 2005 |
| Event | 2005 MRS Spring Meeting - San Francisco, CA, United States Duration: Mar 28 2005 → Apr 1 2005 |
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
- Electronic, Optical and Magnetic Materials
Cite this
A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4. / Chaudhuri, Santanu; Muckerman, James.
Materials Research Society Symposium Proceedings. Vol. 884 2005. p. 8-14.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
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TY - GEN
T1 - A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4
AU - Chaudhuri, Santanu
AU - Muckerman, James
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=34250003450&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34250003450&partnerID=8YFLogxK
M3 - Conference contribution
SN - 1558998381
SN - 9781558998384
VL - 884
SP - 8
EP - 14
BT - Materials Research Society Symposium Proceedings
ER -