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A first-principles study of NO adsorption and oxidation on Au(111) surface
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10.1063/1.2985668
/content/aip/journal/jcp/129/13/10.1063/1.2985668
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/13/10.1063/1.2985668

Figures

Image of FIG. 1.
FIG. 1.

The top and side views of the NO molecules adsorbed at [(a1) and (a2)] fcc hollow and [(b1) and (b2)] atop sites of the Au(111) surface at a coverage of 0.25 ML. The big yellow, medium red, and small blue spheres represent gold, oxygen, and nitrogen atoms, respectively. The black dashed lines show the supercell used in the calculations.

Image of FIG. 2.
FIG. 2.

Schematic drawing of the proposed structure model for NO on O/Au(111): (a) 0.3 ML oxygen covered -O/Au(111) with O adatoms occupying the fcc hollow site. The four sites for NO approaching the surface: (1) atop-O, (2) atop-Au, (3) second neighbor fcc site, and (4) second neighbor hcp site. (b) 1.0 ML oxygen covered -O/Au(111). The three sites for NO approaching the surface: (1) atop-O, (2) Hcp hollow, and (3) atop-Au. The small blue, medium red, and big yellow spheres represent NO molecules, O atoms, and gold atoms, respectively.

Image of FIG. 3.
FIG. 3.

(a) Optimized geometry of the molecules adsorbed on the Au(111) surface at a coverage of 0.33 ML defined as . (b) Optimized geometry of adsorbed on Au(111) surface. The medium red, small blue, and big yellow spheres represent oxygen, nitrogen, and gold atoms, respectively. (a) The black dashed lines indicate the and (b) unit cells.

Tables

Generic image for table
Table I.

The adsorption energy (defined as ) calculated with a -point sampling for NO adsorption at different sites on clean Au(111) surface with different numbers of gold layers.

Generic image for table
Table II.

The adsorption energy (defined as ) and geometrical parameters for NO adsorption at different sites on clean Au(111) surface. is the angle between N–O molecular axis and the normal of the surface. The vibrational frequency of the gas-phase NO is also listed.

Generic image for table
Table III.

Atomic oxygen adsorption energy (defined as ) and layer distance between O and first Au layer with O on the most stable fcc site.

Generic image for table
Table IV.

The vibrational frequencies (in ) of chemisorbed in supercell.

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/content/aip/journal/jcp/129/13/10.1063/1.2985668
2008-10-06
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A first-principles study of NO adsorption and oxidation on Au(111) surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/13/10.1063/1.2985668
10.1063/1.2985668
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