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A DFT study of the NO dissociation on gold surfaces doped with transition metals
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10.1063/1.4790602
/content/aip/journal/jcp/138/7/10.1063/1.4790602
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790602

Figures

Image of FIG. 1.
FIG. 1.

Notation for the adsorption positions considered in the adsorption on the (a) Au(111), (b) Au(110), (c) TM@Au(111), and (d) TM@Au(110) surfaces. Yellow and blue spheres stand for Au and TM atoms, respectively. Adsorption sites are: b—bridge; d—hollow 3 (down); f—hollow fcc; h—hollow hcp; lb—long-bridge; sb—short-bridge; t—top; u—hollow 3 (up).

Image of FIG. 2.
FIG. 2.

Notation for the adsorption positions considered in the adsorption on the (a) Ir2,comb@Au(110), (b) IrcombIrcomb@Au(110), and (c) IrvalleyIrcomb@Au(110) surfaces. Color code and adsorption site labeling as in Figure 1 .

Image of FIG. 3.
FIG. 3.

Optimized structures for the initial (IS, leftmost panels), transition (TS, two central panels), and final (FS, rightmost panels) states for the NO → N + O most favorable reaction path on a series of metallic and bimetallic surfaces. Length of the cleaved N–O bond is given in Å.

Tables

Generic image for table
Table I.

Adsorption energies (E ads, eV) and distances (d, Å) for the adsorption of NO on several metallic and bimetallic surfaces.

Generic image for table
Table II.

Co-adsorption energies (E ads, eV) and distances (d, Å) for the co-adsorption of N + O on several metallic and bimetallic surfaces.

Generic image for table
Table III.

DFT calculated parameters for NO dissociation on several metallic and bimetallic surfaces.

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/content/aip/journal/jcp/138/7/10.1063/1.4790602
2013-02-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A DFT study of the NO dissociation on gold surfaces doped with transition metals
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790602
10.1063/1.4790602
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