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 T.
PY - 2005/12/1
Y1 - 2005/12/1
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.
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M3 - Conference contribution
AN - SCOPUS:34250003450
SN - 1558998381
SN - 9781558998384
T3 - Materials Research Society Symposium Proceedings
SP - 8
EP - 14
BT - Materials and Technology for Hydrogen Storage and Generation
T2 - 2005 MRS Spring Meeting
Y2 - 28 March 2005 through 1 April 2005
ER -