Cleavage of the C–C Bond in the Ethanol Oxidation Reaction on Platinum. Insight from Experiments and Calculations

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• 作者：Adolfo Ferre-Vilaplana ; Carlos Buso-Rogero ; Juan M. Feliu ; Enrique Herrero
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：June 2, 2016
• 年：2016
• 卷：120
• 期：21
• 页码：11590-11597
• 全文大小：475K
• 年卷期：0
• ISSN：1932-7455

文摘

Using a combination of experimental and computational methods, mainly FTIR and DFT calculations, new insights are provided here in order to better understand the cleavage of the C–C bond taking place during the complete oxidation of ethanol on platinum stepped surfaces. First, new experimental results pointing out that platinum stepped surfaces having (111) terraces promote the C–C bond breaking are presented. Second, it is computationally shown that the special adsorption properties of the atoms in the step are able to promote the C–C scission, provided that no other adsorbed species are present on the step, which is in agreement with the experimental results. In comparison with the (111) terrace, the cleavage of the C–C bond on the step has a significantly lower activation energy, which would provide an explanation for the observed experimental results. Finally, reactivity differences under acidic and alkaline conditions are discussed using the new experimental and theoretical evidence.