397408 Ethane and Methane Dehydrogenation over Pt and PtSn Alloys

Monday, November 17, 2014
Galleria Exhibit Hall (Hilton Atlanta)
Jacob D. Massa1, Alec Hook1 and Fuat E. Celik2, (1)Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, NJ, (2)Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, NJ

The effect of platinum tin alloy structure and composition on the kinetics and thermodynamics of dehydrogenation and coke formation pathways during light alkane dehydrogenation have been studied using density functional theory.  Ethylene is in high demand as a valuable chemical precursor and is among the most produced organic compounds worldwide.  Ethane is a cheap, abundant chemical, but has less practical value.  Therefore, studying catalysts for ethane dehydrogenation to its corresponding olefin is relevant to modern demands and greatly increases the value of this particular alkane. Supported Pt catalysts are known to be active for ethane dehydrogenation, but the high temperatures required by these endothermic reactions leads to significant coke formation and deactivation. Alloying Pt with Sn and other main group elements has been shown to decrease the amount of coke formed and lead to more stable catalysts. We apply periodic density functional theory to compare the potential energy surfaces from ethane and methane dehydrogenation. This will allow us to better appreciate the effect of catalyst composition (e.g. Pt/Sn ratio) and surface geometry on both reaction energetics and coke formation.  As compared to pure Pt, C-H bond scission is more difficult on the alloys, and dihydrogen desorption is more facile.

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