Charged NO x species ( x = 1,2,3) formed upon adsorption of NO 2 on BaO are characterized by diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and theoretical vibrational analysis using the density functional theory (DFT). Experiments at 30 °C reveal nitrite formation. At T > 250 °C, shifts associated with formation of nitrates are observed, indicating an interconversion of oxygen atoms among adsorbates. The theoretical study includes single and pairwise NO 2 adsorption on (BaO) 9 clusters. As has been reported previously [Broqvist, P.; Panas, I.; Fridell, E.; Persson, H. J. Phys. Chem. B 2002, 106, 137], an additional energy gain is calculated for the second adsorbed NO 2 . A vibrational analysis of the investigated adsorption configurations supports the interpretation of nitrite to nitrate interconversion on the BaO surface. Moreover, the calculations demonstrate the sensitivity in the NO 2 vibrational band splitting with respect to adsorption configuration.
No takes yet. Share an insight, caveat, or question.
Broqvist et al. (2004) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: