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Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations
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10.1063/1.2920174
/content/aip/journal/jcp/128/19/10.1063/1.2920174
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/19/10.1063/1.2920174

Figures

Image of FIG. 1.
FIG. 1.

Schematic structures (top view) of Pt-skin (111) surfaces with different amounts of Ni from pure Pt (a), subsurface Pt3Ni (b), and PtNi3 (c), to bulk Pt–Ni alloys (d), (e), and (f). The optimized lateral constants are given in brackets. The white and dark green spheres represent Pt and Ni atoms, and favorable adsorption sites are indicated by circles (for O and H) and triangle (CO), respectively.

Image of FIG. 2.
FIG. 2.

Projected -band DOS of surface Pt atoms coordinated with adsorbates of different Pt–Ni surfaces. The energy reference is the Fermi level.

Image of FIG. 3.
FIG. 3.

Calculated adsorption energies for CO (triangle), O (square), and H (circle) vs the center of -band on different surfaces, as defined in Fig. 1.

Image of FIG. 4.
FIG. 4.

Calculated activation barriers for CO (square) and H (circle) oxidation vs oxygen adsorption energy on different surfaces, as defined in Fig. 1.

Image of FIG. 5.
FIG. 5.

Calculated structures (top views) at TSs for CO oxidation on (a) and (b), and H oxidation on (c) and (d). The large white and dark green spheres represent for Pt and Ni atoms, while small white, middle purple, and gray spheres represent for H, C, and O, respectively.

Image of FIG. 6.
FIG. 6.

Dependence of the calculated activation energies (in eV) for CO (square) and H (circle) oxidation on the bond length between reactants at TSs (in Å).

Tables

Generic image for table
Table I.

Calculated adsorption energies ( in eV) and adsorption sites of the CO, O, and H at a coverage of on different PtNi surfaces.

Generic image for table
Table II.

Calculated activation energies ( in eV) for and oxidation on different PtNi surfaces with unit cells.

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/content/aip/journal/jcp/128/19/10.1063/1.2920174
2008-05-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/19/10.1063/1.2920174
10.1063/1.2920174
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