Density functional theory nitrogen oxides

The aim of this contribution is to provide a molecular insight through density functional theory modeling corroborated with spectroscopic investigations (both in static and flow regimes) into the binding and activation of nitrogen oxides on various TMIs of different... 

Schneider, W.F., Hass, K.C., Ramprasad, R. et al. (1998) Density functional theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites, J. Phys. Chem. B, 102, 3692. 

Numerous quantum mechanic calculations have been carried out to better understand the bonding of nitrogen oxide on transition metal surfaces. For instance, the group of Sautet et al have reported a comparative density-functional theory (DFT) study of the chemisorption and dissociation of NO molecules on the close-packed (111), the more open (100), and the stepped (511) surfaces of palladium and rhodium to estimate both energetics and kinetics of the reaction pathways [75], The structure sensitivity of the adsorption was found to correlate well with catalytic activity, as estimated from the calculated dissociation rate constants at 300 K. The latter were found to agree with numerous experimental observations, with (111) facets rather inactive towards NO dissociation and stepped surfaces far more active, and to follow the sequence Rh(100) > terraces in Rh(511) > steps in Rh(511) > steps in Pd(511) > Rh(lll) > Pd(100) > terraces in Pd (511) > Pd (111). The effect of the steps on activity was found to be clearly favorable on the Pd(511) surface but unfavorable on the Rh(511) surface, perhaps explaining the difference in activity between the two metals. The influence of... 

Even more interesting is complex 70 that constitutes the initial product of the oxidative addition of the 2-chloro-A-methylbenzimidazole. This complex, which has been characterized by X-ray diffraction [76], bears an anionic NHC ligand with a naked, unsubstituted nitrogen atom. Density functional theory (DFT) calculations show that the negative charge is located at the unsubstituted ring-nitrogen atom. 

See the general references in the Introduction, and more-specialized books [1-19], Some articles in journals include the prediction of formation constants of metal-ammonia complexes in water using density-functional theory [20] an introduction to a thematic issue on NO chemistry [21] the oxidation of diazane, N2H4, in water [22] dinitrogen complexes [23] open-chain polyphosphorus hydrides [24] per-oxynitrites [25] nitrogen fixation [26 and 27] NO on d-block metals [28] mechanisms of nitrogen-compound reactions [29] N2 fixation [30] and common Bi [31]. 

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