| A Graph-Theoretic Approach To Hydrogen Oxidation Reaction | ||
| Saurabh Vilekar, Ilie Fishtik and Ravindra Datta, Chemical Engineering, Worcester Polytechnic Institute, 100 Institute Road, Worcester, MA 01609 Hydrogen oxidation reaction (HOR) is of crucial importance in electrochemistry and understanding the reaction mechanism is of fundamental significance not only in HOR but also in a host of other electrochemical reactions. The reaction route (RR) graph approach recently developed by Fishtik et al. [1] for complex, non-linear kinetic mechanisms is applied to the HOR. A corresponding RR graph is constructed which can be directly converted into equivalent electrical circuitry, wherein each reaction branch represents an approximate electrical element, e.g. resistance, reaction rate akin to branch current, and reaction affinity, or Gibbs free energy change, is like branch voltage, thus allowing well-developed methods of electric circuit theory, including Kirchhoff's voltage and current laws to be utilized for a rigorous network analysis. The Kirchhoff's laws impose significant structural constraints on the overall reaction kinetics. Thus, once the RR graph is constructed from a given mechanism, it provides not only the reaction network topology, but can also be used to rigorously analyze the network kinetics and the dominant pathways and bottleneck steps. [1] Fishtik, I., Callaghan, C. A., Datta, R., J. Phys. Chem. B 108, 5671 (2004). Extended Abstract Status: Not Uploaded | ||