The implementation of a surface mechanism for NO oxidation, NOx storage, and NOx desorption over Pt/BaO/Al2O3 using Chemkin utilities
Anthony Mcdaniel, Sandia National Laboratories
Category: Models and Mechanisms
Technology: LNT (Lean NOx Trap)
This document describes the implementation of a surface mechanism for NO oxidation, NOx storage, and NOx desorption over Pt/BaO/Al2O3 using Chemkin utilities. The reaction network was taken from Olsson et al., J. Phys. Chem. B 2001, 105, 6895-6906 and translated from a pseudo first-order turnover frequency (TOF) formalism to a mass action rate law formalism which is more suitable for utilization within Chemkin applications. This distribution includes Chemkin input files, a fortran user routine, raw data digitized from the article, and example output from a transient perfectly-stirred reactor (PSR) simulation.
In addition, a detailed description of the mapping between TOF and mass action expressions is supplied, along with a short narrative on implementing surface diffusion of adsorbed NO2 between Pt and BaO active sites, described by Olsson et al. to account for spillover effects, but which cannot be directly resolved within the PSR model. The example problem makes use of Chemkin 3.7.1 and assumes familiarity with this software. For more information regarding Chemkin please consult the URL www.reactiondesign.com.
Readme File: SurfaceMechanism_Pt_BaO_Readme.pdf