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Role of Ti in the reversible dehydrogenation of Ti-doped sodium alanate
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10.1063/1.2388865
/content/aip/journal/apl/89/20/10.1063/1.2388865
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/20/10.1063/1.2388865

Figures

Image of FIG. 1.
FIG. 1.

Allowed chemical potential ranges for (light-gray area) calculated from density functional theory. The white areas are the excluded due to the formation of competing phase specified in the figure. Points A and B are multiphase equilibrium (stable/metastable) points for conditions.

Image of FIG. 2.
FIG. 2.

Allowed chemical potential ranges (light-gray area) for Ti-doped when . The stability of Ti doped is further limited by the formation of Ti–Al intermetallic compounds. Points C, , D, and are multiphase metastable equilibrium points for the conditions.

Image of FIG. 3.
FIG. 3.

Density of states for (a) and supercell (b). The solid, dashed, and dotted lines in the partial density of states denote , , and states of atoms, respectively.

Tables

Generic image for table
Table I.

Formation enthalpy for Ti substitution in . denote interstitial H.

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/content/aip/journal/apl/89/20/10.1063/1.2388865
2006-11-14
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Role of Ti in the reversible dehydrogenation of Ti-doped sodium alanate
http://aip.metastore.ingenta.com/content/aip/journal/apl/89/20/10.1063/1.2388865
10.1063/1.2388865
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