Microkinetic Modeling of Ethane Total Oxidation on Pt

详细信息    查看全文

• 作者：Nageswara Rao Peela ; Jonathan E. Sutton ; Ivan C. Lee ; Dionisios G. Vlachos
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2014
• 出版时间：June 18, 2014
• 年：2014
• 卷：53
• 期：24
• 页码：10051-10058
• 全文大小：394K
• 年卷期：v.53,no.24(June 18, 2014)
• ISSN：1520-5045

文摘

Catalytic total oxidation is important in several applications. However, associated models are rather empirical. In this study, a microkinetic model is developed for ethane total oxidation, under fuel-lean conditions on a Pt catalyst using input from density functional theory and Br酶nsted鈥揈vans鈥揚olanyi linear free energy relations. Reaction orders and the apparent activation energy estimated from the model are in good agreement with experimental values. The inclusion of oxygen coverage effects on the activation of ethane changes the rate-determining step from thermal dehydrogenation to oxidative dehydrogenation of ethane. A significant portion (30%) of the reaction flux proceeds via oxygen insertion reactions to C₂ hydrocarbons (CH₂C*).