(703e) Understanding the C-H Activation and Dehydrogenation Mechanisms of Alkanes on Metal Oxides

Olefins are important chemical building blocks for the production of a wide range of valuable chemicals and plastics. A promising route to produce olefins is the non-oxidative dehydrogenation of alkanes on metal oxides. The Lewis acid-base functionalities of metal oxides play a key role in their catalytic behavior. However, how these functionalities affect the alkane dehydrogenation behavior and how they can be rationalized on multisite surfaces of metal oxides, is still elusive. In this work, we provide fundamental insights into the various mechanisms of alkane dehydrogenation on γ-Al₂O₃ and identify chemically intuitive, structure activity relationships, by using Density Functional Theory calculations. These relationships are able to screen different sites of metal oxides towards their C-H activation and alkane dehydrogenation behavior. The obtained relationships can be utilized to accelerate the discovery of active dehydrogenation metal-oxide catalysts.