Nitrous oxide activation by CO in the presence of platinum and rhodium monocations was elucidated by density functional methods for ground and first excited states. Platinum and rhodium cations fulfill the thermodynamic request for the oxygen-atom transport that allows the catalytic cycle to be completed, but actually, just the first one meaningfully improves the kinetics of the process. For both catalysts, the reaction pathways show the only activation barrier in correspondence of nitrogen release and monoxide cation formation. The kinetic analysis of the potential energy profile, in agreement with ICP/SIFT MS experimental data, indicates that platinum performs more in the reduction, while the whole process is not sufficiently fast in the case of rhodium ionic catalyst.
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|Titolo:||On the Pt+ and Rh+ Catalytic Activity in the Nitrous Oxide Reduction by Carbon Monoxide|
|Data di pubblicazione:||2008|
|Citazione:||On the Pt+ and Rh+ Catalytic Activity in the Nitrous Oxide Reduction by Carbon Monoxide / Rondinelli, F; Russo, Nino; Toscano, Marirosa. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 4:11(2008), pp. 1886-1890.|
|Appare nelle tipologie:||1.1 Articolo in rivista|