The Surface Kinetics input file provides symbolic description of a surface reaction mechanism. Pre-processing this file requires obtaining information stored in the Gas-phase Kinetics linking file (for example, chem.asc) that was created from the gas-phase mechanism associated with the chemistry set. Pre-processing the Surface Kinetics input file results in the creation of an additional linking file (for example, surf.asc) that contains information about the surface mechanism and the species it involves. The information in the Surface Kinetics Linking File is subsequently accessed by the initialization routine in the Surface Kinetics Subroutine Library to store information in memory during a reacting-flow simulation. This stored information is then used to call other routines in the Surface Kinetics Subroutine Library to provide information on thermodynamic properties and chemical production rates.

The Surface Kinetics input includes information on surface sites (phases), surface species, bulk phases, bulk species, thermodynamic data, and the reaction mechanism. The order of data entry in the Surface Kinetics input file is: material name, site data, bulk data, thermodynamic data, reaction data, and a material-end statement. All input data is optional, but species included in reaction strings must be declared as site or surface species (or as gas species in the Gas Kinetics input file) and must have associated thermodynamic data included either directly in the Surface Kinetics input file or in a thermodynamic database file (for example, therm.dat). Such sets of information can be repeated for any number of different materials within the same Surface Kinetics input file. With the exception of the thermodynamic data, all input is format free. The syntax and rules for all of the data input is described in this chapter. The auxiliary keywords for surface reactions are described in Table 4.6: Alphabetical Listing of Surface Reaction Auxiliary Keywords and the options for specifying units on the REACTIONS line are described in Table 4.3: Alphabetical Listing of REACTIONS-line Options for Surface Reaction Data. Alphabetical Listing of Project Input Keywords describes the meaning and usage of each keyword entry that may be included as part of a Reactor Model input file.