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Competitive C-C and C-H Bond Scission in Ethanol Oxidation Reaction on Cu (100) and Effect of Alkaline Environment

Abstract

Direct ethanol fuel cell technology is impeded by inefficient, yet expensive anode catalysts. As such, research on effective and cheap anode catalysts towards complete ethanol oxidation reaction (EOR) is greatly needed. Herein, we report the investigations of the competitive C-C and C-H bond scissions in EOR involving CH3CO, CH2CO, and CHCO species on Cu(100) using density functional theory and transition state theory calculations. The easiest C-C bond cleavage was found in CH2CO while the most difficult C-H bond cleavage was also found in CH2CO, both with an activation energy of 1.02 eV. The feasible C-C bond scission may take place in CH2CO with a rate constant ratio of the C-C to the C-H bond scission at 100 oC of 0.32. Furthermore, in an alkaline environment, the C-H bond scission activation barrier is lowered considerably but the C-C bond cleavage activation barrier is increased slightly for both the CH3CO and CH2CO species. The reaction of CH3CO species on Cu(100) in alkaline condition produces mainly acetic acid with a barrier of 0.49 eV and a rate constant of 4.93×105 s-1 at 100 oC.

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Publication details

The article was received on 06 Mar 2017, accepted on 15 May 2017 and first published on 17 May 2017


Article type: Paper
DOI: 10.1039/C7CP01445G
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Competitive C-C and C-H Bond Scission in Ethanol Oxidation Reaction on Cu (100) and Effect of Alkaline Environment

    Z. Wu, M. Zhang, H. Jiang, C. Zhong, Y. Chen and L. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP01445G

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