This compilation updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, 411 (1992); 23, 847 (1994)]. The work has been carried out under the auspices of the IUPAC Commission on Chemical Kinetics and the UK Engineering and Physical Sciences Research Council. Individual data sheets are presented for most reactions but the kinetic data for reactions of C2, C, ethyl, i-propyl, t-butyl, and allyl radicals are summarized in tables. Each data sheet sets out relevant thermodynamic data, experimental kinetic data, references, recommended rate parameters with their error limits and a brief discussion of the reasons for their selection. Where appropriate the data are displayed on an Arrhenius diagram or by fall-off curves. Tables summarizing the recommended rate data and the thermodynamic data for the reactant and product species are given, and their sources referenced. As in the previous evaluations the reactions considered relate largely to the combustion in air of organic compounds containing up to three carbon atoms and simple aromatic compounds. Thus the data base has been expanded, largely by dealing with a substantial number of extra reactions within these general areas.

This compilation contains critically evaluated kinetic data on elementary homogeneous gas phase for use in modelling processes. Data sheets are presented for some 196 Each data sheet sets out relevant data, rate coefficient measurements, an assessment of the reliability of the data, references, and recommended rate parameters. Tables summarizing the preferred rate data are also given. The considered are limited largely to those involved in the of and ethane in air but a few relevant to the chemistry of exhaust gases and to the of aromatic compounds are also included.

This compilation updates and expands a previous evaluation of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref. Data 21, 411 (1992)]. The work has been carried out under the auspices of the European Community Energy Research and Development Program. Data sheets are presented for some 78 reactions and two tables in which preferred rate parameters are presented for reactions of ethyl, i-propyl, t-butyl, and allyl radicals are given. Each data sheet sets our relevant thermodynamic data, experimental kinetic data, references, and recommended rate parameters with their error limits. A table summarizing the recommended rate data is also given. The new reactions fall into two categories: first, to expand the previous compilation relating largely to the combustion in air of methane, ethane and aromatic compounds; and second, provide data for some of the key radicals involved in the combustion of higher alkanes.

This paper presents a modelling study of the electrochemical hydrogen oxidation reaction at nickel/yttria-stabilized zirconia (Ni/YSZ) patterned anodes. An elementary kinetic reaction-diffusion model accounts for coupled heterogeneous chemistry and transport on the Ni and YSZ surfaces. Charge transfer is modeled as a spillover of adsorbates between the Ni and YSZ surfaces at the three-phase boundary (TPB). No a priori assumptions on rate-determining processes are made. Thermodynamic, kinetic, and transport parameters are compiled from various literature sources serving as a base for quantitative simulations. Seven different spillover reaction pathways of the hydrogen oxidation reaction are compared to experimental patterned anode data obtained previously by Bieberle et al. [ J. Electrochem. Soc. , 148 , A646 (2001)] under a range of operating conditions. Only one reaction pathway, based on two hydrogen spillover reactions, is able to describe consistently the complete experimental data set. A sensitivity analysis for this case allows identification of rate-determining processes. Surface concentrations close to the TPB are predicted to differ from the concentration derived from thermodynamical equilibrium by up to 2 orders of magnitude. The simulation results and the validity of the model are critically discussed. Directions for future theoretical and experimental studies for elucidating the mechanistic details of Ni/YSZ anodes are given.

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