Al- and Mg-doped SrTiO3 perovskite steps: The catalytic performance for oxidative coupling of methane

One of the most important processes for converting methane into value-added chemical products is the reaction of the oxidative coupling of methane. The catalytic performance of a heterogenous catalyst can be evaluated using the first principles. The simultaneous presence of defects (oxygen vacancies, metal dopants and edges) on perovskites makes the simulations more realistic and closer to the experimental conditions. Results showed that CH3 adsorption and formation energy of the oxygen vacancy are sufficient to verify catalytic activity. The comparison of the steps and the surface simulations shows different properties and that the step is not always the preferred catalytic site.