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Carbon monoxide adsorption on platinum-osmium and platinum-ruthenium-osmium mixed nanoparticles
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10.1063/1.4802817
/content/aip/journal/jcp/138/17/10.1063/1.4802817
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802817

Figures

Image of FIG. 1.
FIG. 1.

The CO/PtRuOs nanocluster. Ru atoms are depicted in black and Os atoms in green.

Image of FIG. 2.
FIG. 2.

(a) Conformational SCF energy, (b) C–O, and (c) C–Pt distances and corresponding stretching frequencies ν and ν for the CO/Pt nanocluster at various spin multiplicities. The vertical red line corresponds to the spin optimized ground state. The open squares indicate calculated frequencies, which suffered numerical instability.

Image of FIG. 3.
FIG. 3.

Pt DOS for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs. Vertical arrows show Pt-e, whereas the vertical dashed line is the Fermi level. (Inset) The existence of peaks in the d-band DOS spectrum in the energy regions of the and orbitals verifies the donation mechanism.

Image of FIG. 4.
FIG. 4.

σ CO DOS for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs nanoclusters as calculated by AOMIX. CO DOS (red dashed line) is factor decomposed into contributions from C (blue solid line) and O (black solid line) atomic orbitals.

Image of FIG. 5.
FIG. 5.

π CO DOS for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs nanoclusters as calculated by AOMIX. CO DOS (red dashed line) is factor decomposed into contributions from C (blue solid line) and O (black solid line) atomic orbitals.

Image of FIG. 6.
FIG. 6.

OPDOS for CO/Pt and free CO. (Upper graph) -system. (Lower graph) -system. Values represent C–O OPDOS. The vertical dash line is the Fermi level.

Image of FIG. 7.
FIG. 7.

(a) ν, (b) overall charge of the CO contributions to the adsorbate and orbitals (occupied part), (c) combined effect of the carbon 2 (C2) part of the -system and the carbon p (Cp) part of the -system for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs.

Image of FIG. 8.
FIG. 8.

(a) ν, (b) E, and (c) overall charge of the CO contributions to the adsorbate-tilde orbitals using the phenomenological model for C–Pt bond strength prediction for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs.

Tables

Generic image for table
Table I.

CO contributions to the adsorbate , , , , , the occupied part of the orbitals, and the Pt-, -, and - orbitals for CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs nanoclusters. The CO contributions are calculated by DOS spectrum integration at appropriate energy ranges. The Pt orbital populations are calculated by the NBO program. The values in parenthesis refer to corresponding populations for clean substrates.

Generic image for table
Table II.

Calculated C–O and C–Pt distances and corresponding stretching frequencies ν, ν, Fermi energies, E, and Pt-e d-band centers (relative to corresponding Fermi energies) for the DFT geometrically optimized CO/Pt, CO/PtOs, CO/PtOs, and CO/PtRuOs nanoclusters. The values in parenthesis refer to corresponding clean substrates properties.

Generic image for table
Table III.

Charge differences for CO/PtOs, CO/PtOs, and CO/PtRuOs alloys relative to CO/Pt for the CO contribution to the adsorbate , , , , , and the occupied part of the orbitals per carbon and oxygen atom. These values are calculated by AOMIX program via DOS integration in the appropriate energy regions.

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/content/aip/journal/jcp/138/17/10.1063/1.4802817
2013-05-02
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Carbon monoxide adsorption on platinum-osmium and platinum-ruthenium-osmium mixed nanoparticles
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802817
10.1063/1.4802817
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