ABSTRACT

The C-H bond breaking is the initial and usually also the rate-limiting step in the heterogeneous chemistry involving alkane hydrocarbons. Therefore, it plays a pivotal role in many industrially important processes including steam reforming, cracking, and electrochemical oxidation in solid oxide fuel cells [1-5]. A quantitative understanding of how such hydrocarbons interact with catalyst surfaces continues to be an experimental challenge to chemists and engineers. Nowadays, these research efforts are increasingly relying on the computational interrogations of the elementary steps of such chemistry at atomistic or mesoscale levels.