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Characterization of NOx species adsorbed on BaO: Experiment and theory

Peter Broqvist (Institutionen för teknisk fysik ; Kompetenscentrum katalys (KCK)) ; Henrik Grönbeck (Institutionen för teknisk fysik ; Kompetenscentrum katalys (KCK)) ; Erik Fridell (Institutionen för teknisk fysik ; Kompetenscentrum katalys (KCK)) ; Itai Panas (Institutionen för oorganisk miljökemi)
Journal of Physical Chemistry B (1520-6106). Vol. 108 (2004), 11, p. 3523-3530 .
[Artikel, refereegranskad vetenskaplig]

Charged NO, species (x = 1,2,3) formed upon adsorption of NO2 on BaO are characterized by diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy and theoretical vibrational analysis using the density functional theory (DFT). Experiments at 30degreesC reveal nitrite formation. At T > 250degreesC, shifts associated with formation of nitrates are observed, indicating an interconversion of oxygen atoms among adsorbates. The theoretical study includes single and pairwise NO2 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 NO2. 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 NO2 vibrational band splitting with respect to adsorption configuration.

Nyckelord: SITU RAMAN-SPECTROSCOPY; EARTH-METAL-OXIDES; MOLECULAR-DYNAMICS; REDUCTION CATALYST; STORAGE-REDUCTION; NO(X) STORAGE; ADSORPTION; MECHANISM; PT/BAO/AL2O3; CHEMISTRY



Denna post skapades 2006-08-29. Senast ändrad 2013-01-31.
CPL Pubid: 3638

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik (1900-2015)
Kompetenscentrum katalys (KCK)
Institutionen för oorganisk miljökemi (1900-2004)

Ämnesområden

Fysik
Kemi
Miljöteknik

Chalmers infrastruktur

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