Insights into ethanol decomposition over Pt: A DFT energy decomposition analysis for the reaction mechanism leading to C 2 H 6 and CH 4

Isabela Dancinipontes, Nadia R C Fernandesmachado,Marcos De Souza,Rodrigo M Pontes

Applied Catalysis A: General（2015）

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摘要

•The PES for ethanol decomposition over a Pt cluster was determined with DFT.•A Pt5 cluster can capture the main features of the reaction mechanism.•LMOEDA energy decomposition analysis was applied to some reaction steps.•CH weakening and CO strengthening explain most of the studied reaction barriers.•The results help to understand platinum selectivity.

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关键词

Ethanol reforming,Reaction mechanism,DFT,Platinum cluster,Theoretical calculations

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