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Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
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10.1063/1.2835541
/content/aip/journal/jcp/128/9/10.1063/1.2835541
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2835541

Figures

Image of FIG. 1.
FIG. 1.

Possible adsorption sites (top, bridge, hollow hcp, and hollow fcc) for hydrogen (black) on the Mg(0001) surface (grey).

Image of FIG. 2.
FIG. 2.

Minimum energy path for dissociation and diffusion on a pure Mg(0001), Ni-doped Mg(0001), and Ti-doped Mg(0001) surfaces.

Image of FIG. 3.
FIG. 3.

(black) dissociation on the pure Mg (grey) surface as viewed from the side (top figures) and the top (bottom figures). Figures show positions at IS (left-hand panel), TS (central panel), and FS (right-hand panel).

Image of FIG. 4.
FIG. 4.

H (black) diffusion on the pure Mg (grey) surface as viewed from the top. Figures show positions at FS (top left), TS2 (top center), LS (top right), TS3 (bottom left), and FS2 (bottom right).

Image of FIG. 5.
FIG. 5.

Possible final state adsorption sites for (black) dissociation over the metal-doped (dark grey) Mg surface (grey). In the case of the Ni-doped surface, the bottom-left site was not a stable configuration.

Image of FIG. 6.
FIG. 6.

Same as Fig. 3 but for dissociating over the Ti-doped Mg surface at IS and FS (there is no TS in this case). The Mg, Ti, and H atoms are represented, respectively, by grey, dark grey, and black colors.

Image of FIG. 7.
FIG. 7.

Same as Fig. 4 but for H diffusion over the Ti-doped Mg surface. Figures show positions at FS (left), TS2 (center), and FS2 (right). The Mg, Ti, and H atoms are represented, respectively, by grey, dark grey, and black colors.

Image of FIG. 8.
FIG. 8.

Same as Fig. 3 but for dissociating over the Ni-doped Mg surface. The Mg, Ni, and H atoms are represented, respectively, by grey, dark grey, and black colors.

Image of FIG. 9.
FIG. 9.

Same as Fig. 4 but for H diffusion over the Ni-doped Mg surface. Figures show positions at FS (left), TS2 (center), and FS2 (right). The Mg, Ni, and H atoms are represented, respectively, by grey, dark grey, and black colors.

Image of FIG. 10.
FIG. 10.

Projected densities of states for dissociating over a pure Mg surface as a function of the energy relative to the Fermi level, respectively, for the initial state (IS) (top-left corner), transition state (TS) (top-right corner), transition state plus one further step along the MEP (bottom-left corner), and final state (FS) (bottom-right corner).

Image of FIG. 11.
FIG. 11.

As in Fig. 10 but for the Ni-doped Mg surface. The dashed vertical line shows the position of the -band center.

Image of FIG. 12.
FIG. 12.

As in Fig. 10 but for the Ti-doped Mg surface. Note that there is no barrier for hydrogen dissociation for this surface; therefore, the DOSs are those for IS and FS only. The dashed vertical line shows the position of the -band center.

Image of FIG. 13.
FIG. 13.

Charge distribution during (black) dissociation at the TS of the MEP, respectively, on the pure Mg (left) and Ni-doped Mg (right) surfaces (see text for details). White shows positive charge and black shows negative charge. Isolines are also shown in white.

Image of FIG. 14.
FIG. 14.

Different temperature hydrogenation plots for of using of .

Image of FIG. 15.
FIG. 15.

Different temperature hydrogenation plots for of using of .

Tables

Generic image for table
Table I.

Bulk and surface properties of pure Mg.

Generic image for table
Table II.

Hydrogen adsorption energies in different adsorption sites on the pure Mg surface, for the and the surface unit cells.

Generic image for table
Table III.

Activation energy for hydrogen dissociation on the pure Mg, Ni-doped, and Ti-doped Mg surfaces.

Generic image for table
Table IV.

The -band center position with respect to the Fermi energy , H peak shift between the initial and transition state , activation barrier , and energy difference between the final and initial state for hydrogen dissociation on the pure Mg surface as opposed to the Ni/Ti-doped Mg surfaces.

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/content/aip/journal/jcp/128/9/10.1063/1.2835541
2008-03-05
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2835541
10.1063/1.2835541
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