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Mechanism of ammonia decomposition and oxidation on Ir(110): A first-principles study
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10.1063/1.4798970
/content/aip/journal/jcp/138/14/10.1063/1.4798970
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798970

Figures

Image of FIG. 1.
FIG. 1.

Potential energy diagram and geometries for the reactions of ammonia stepwise dehydrogenation on clean Ir(110).

Image of FIG. 2.
FIG. 2.

Potential energy diagram and geometries for the reactions of ammonia stepwise dehydrogenation on O-predosed Ir(110).

Image of FIG. 3.
FIG. 3.

Potential energy diagram and geometries for the reactions of ammonia stepwise dehydrogenation on OH-predosed Ir(110).

Image of FIG. 4.
FIG. 4.

Potential energy diagram and geometries for the possible mechanism of N2 formation on clean Ir(110).

Image of FIG. 5.
FIG. 5.

Potential energy diagram and geometries for the pathways of NO and N2O formation on clean Ir(110).

Image of FIG. 6.
FIG. 6.

Potential energy diagram and geometries for the pathways of H2 and H2O formation on clean Ir(110).

Image of FIG. 7.
FIG. 7.

Potential energy diagram and geometries for the possible pathways of N2O formation on Ir(110).

Image of FIG. 8.
FIG. 8.

Potential energy diagram and geometries for the NO and NO2 formation on Ir(110).

Image of FIG. 9.
FIG. 9.

Temperature dependence of the relative selectivity of N2 formation versus NO formation on different NH3/O2 ratios, R represents the ratio of NH3/O2.

Tables

Generic image for table
Table I.

Adsorption energy (eV) of different groups on Ir(110). a

Generic image for table
Table II.

Calculated activation barriers E act (eV) a and the rate constants k (s−1) at 300 K.

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/content/aip/journal/jcp/138/14/10.1063/1.4798970
2013-04-08
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mechanism of ammonia decomposition and oxidation on Ir(110): A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/14/10.1063/1.4798970
10.1063/1.4798970
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