A graph theoretical approach to the elucidation of reaction mechanisms: Analysis of the chlorine electrode reaction

作者：Vijaya P; Tade M O^*; Fishtik Ilie; Dattab R

来源：Computers & Chemical Engineering, 2013, 49: 85-94.

DOI：10.1016/j.compchemeng.2012.10.007

• Reaction routes
• Reaction mechanism elucidation
• Graph theory
• Algorithmic approach
• Chlorine electrode reaction

A methodology and algorithm are proposed in this work to conceive a limited set of dependent elementary reaction steps for a reaction mechanism by exploiting the reaction route (RR) graph of the mechanism. These steps are constrained by the conservation principles and must be subjected to thermodynamic feasibility studies. This method is expected to aid in the conception of new steps, which might otherwise be ignored, especially in the case of large mechanisms. In order to illustrate the method, it is applied to the chlorine electrode reaction mechanism. The result indicated that a reaction pathway consisting of one of the newly proposed steps is the dominant one. This example illustrated the potential of the proposed method to identify new steps to a mechanism and thereby help in mechanism elucidation. However, these new steps must be subjected to further critical study before they can be accepted.

• 出版日期2013-2-11