Representing the Methane Oxidation Reaction via Linking First-Principles Calculations and Experiment with Graph Theory.

ABSTRACT

Representing the chemical reaction is a challenging matter faced in chemistry due to the complex molecular interactions and difficulties faced when determining intermediate reactions that may occur throughout the reaction. Graph theory and network analysis are used with first-principles calculations and experiments to investigate possible intermediate reactions that may occur during a reaction; in this case, catalyst-free methane oxidation is chosen as the prototype reaction. Network analysis is used to help illuminate several key intermediate compounds that potentially appear throughout the course of the prototype reaction and the detailed mechanisms of methane oxidation while showing good agreement with experimental data. Presenting the chemical reaction as a network, therefore, makes it possible to link experimental and computational data in a space that accounts for the impact of intermediate reactions upon the outcome of the overall reaction, thereby making network analysis an alternative method for representing chemical reactions.