Surface chemkin: A general formalism and software for analyzing heterogeneous chemical kinetics at a gas-surface interface

This article describes a general kinetic formalism for treating the details of heterogeneous reactions at a gas-solid interface. We develop a nomenclature for treating reactions between the gas phase and surface species residing on any number of surface site types and bulk-phase species residing in bulk-phase mixtures or in pure bulk phases. The rate of progress of surface reactions follows the law of mass-action. We discuss the relationship between macroscopic conservation laws for mass and energy and the microscopic surface reaction rates as they might appear in boundary conditions for a chemically reacting flow. The formalism developed has been implemented in a general package of Fortran computer codes for the evaluation of complex surface-reaction kinetics called Surface Chemkin.