Mechanism for N[O.sub.2] charging on metal supported MgO
Article Abstract:
Density functional theory calculations were used to explore N[O.sub.2] adsorbed on MgO(100) supported by Ag or Pt. Analysis revealed that the oxide/metal interface is modified upon N[O.sub.2] adsorption and its effect is electron abstraction from the oxide, yielding an increased oxide/metal adhesion indicating a marked shift of the asymmetric N-O stretch vibration when supporting MgO on Ag(100).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Characterization of NO(sub x) species adsorbed on BaO: Experiment and theory
Article Abstract:
Charged NO(sub x) 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 30 degree C reveal nitrite formation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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