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.