Modeling multi-route reaction mechanism for surfaces: a mathematical and computational approach

This article reports the different available reaction routes and the overall reaction of dehydrogenation process for butane. For a complex chemical dehydrogenation reaction system, we propose the computational modeling for multi-route mechanisms to answer the problems raised in chemical engineering. The procedure is efficient to give answers of the typical questions in chemical engineering, i.e., reaction completion routes, key/non-key components, and invariant manifold. Opposing to preceding analysis, the computational analysis contains all information about overall reaction mechanism and reaction routes for dehydrogenation process. The procedure adopted using MATLAB.