Dataset for "From Ozone to the α–Oxygen: Generation of Reactive Metal–Oxo Species on Isolated Transition–Metal Cations in Zeolites"

The conversion of methane to methanol is a key step in the production of e-fuels. The selective oxidation of methane to methanol represents a promising alternative to the conventional route involving methane reforming to synthesis gas followed by methanol synthesis from syngas. The use of α-oxygen as the oxidizing agent is one of the two approaches currently under investigation. The generation of α-oxygen from ozone offers the possibility of selective oxidation using materials with a significantly higher concentration of active sites. In contrast, when molecular oxygen is used as the oxidant, the stringent structural requirements imposed on zeolites limit the process to materials capable of forming only a relatively small number of active sites.