The oxidative dehydrogenation (ODH) of ethane to ethylene has been a topic of continuing interest with major implications to industrial applications. Spinel Co3O4 has shown promise of being a viable and possible commercially viable catalyst for this process, though improving yield and selectivity of ODH over other oxidation products remains an issue. Computational methods using density functional theory (DFT) is utilized in order to better understand the reaction pathways that lead to both the olefin product as well as additional oxidation products. DFT+U is used to study the reaction barriers of the ethane oxidation reaction starting with the C-H bond activation and further oxidation of the reactant, as well as the formation of water and regeneration of oxygen vacancies in the complete catalytic cycle. Additionally, experimental studies coupled with DFT calculations on Si- and other transition metal doped Co3O4 surfaces shows promise in using these dopants to tune its selectivity and yield. We show Si-doped Co3O4 lowers the oxygen reactivity and mobility of the reaction surface, and increases the selectivity of the ODH product. The effects and trends of transition metal dopants is further studied in DFT in order to screen other possible dopants in improving the selectivity and yield of ethane ODH.

Oxidative dehydrogenation of ethane on Co<sub>3</sub>O<sub>4</sub>: Effects of surface structure and doping

251st National Meeting (2016)

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Oxidative dehydrogenation of ethane on Co3O4: Effects of surface structure and doping

Oxidative dehydrogenation of ethane on Co₃O₄: Effects of surface structure and doping