Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO_3

Details Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO_3 Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO_3

2003-02-10

arxiv.org/abs/cond-mat/0302189v1

Physics

Condensed Matter

Materials Science

6 pages, 4 figs, RevTeX. To be published in J. Chem. Phys

Scientific paper

10.1063/1.1556846

We present first-principles calculations in the framework of density-functional theory and the pseudopotential approach, aiming to model the intermediate stages of the reduction of NO in the presence of MoO$_3$(010). In particular, we study the formation of dinitrosyl, which proves to be an important intermediate stage in the catalytic reduction. We find that the replacement of an oxygen of MoO$_3$ by NO is energetically favorable, and that the system lowers further its energy by the formation of (NO)$_2$. Moreover, the geometry and charge distribution for the adsorbed dinitrosyl indicates a metal-oxide mediated coupling between the two nitrogen and the two oxygen atoms. We discuss the mechanisms for the dinitrosyl formation and the role of the oxide in the reaction.

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