Feasibility of Methane Oxidation on SSZ-13 Bridged Pd₂O_xSites: A Theoretical Study

In this theoretical work, bridged Pd2Ox active sites on SSZ-13 are investigated for the feasibility of methane oxidation. An in-depth reaction mechanism was derived using density functional theory (DFT), and a portion of it was simulated with a microkinetic model. For |PdO2Pd| and |PdOPd|, which are bridge active sites within the zeolite framework, it was found that at 350 °C the rate-limiting step is water formation and not methane activation, which is usually assumed to be the rate-limiting step on similar active sites. Partial oxidation of methane to methanol was also investigated and was found to introduce large activation barriers that are likely too large to surpass.