Identifying factors controlling the selective ethane dehydrogenation on Pt-based catalysts from DFT based micro-kinetic modeling

Ethane dehydrogenation (EDH) over Pt catalysts represents a promising technique for the production of olefins, however atomic-level understanding into the factors controlling catalytic performance of this process is still elusive. Herein, a DFT based micro-kinetics model is established to address the role of the active site, the catalyst composition and the reaction conditions on the C₂H₄ activity and selectivity from EDH. Undercoordinated step sites are found to have higher EDH activity than close-packed terrace sites. In addition, alloying Pt with Sn dramatically increases C₂H₄ selectivity by suppressing all other side-reactions. Our results provide a comprehensive understanding of observed experimental phenomenon during EDH, which is the basis for intelligent design of catalysts for alkane dehydrogenation reactions.