Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory

Richard Kavanagh, X M Cao, Wenfeng Lin, Christopher Hardacre, Peijun Hu

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

This study employs density functional theory (DFT) calculations to examine the mechanism by which acetaldehyde is formed on platinum in a typical direct ethanol fuel cell (DEFC). A pathway is found involving the formation of a strongly hydrogen-bonded complex between adsorbed ethanol and the surface hydroxyl (OH) species, followed by the facile alpha-dehydrogenation of ethanol, with spontaneous weakening of the hydrogen bond in favor of adsorbed acetaldehyde and water. This mechanism is found to be comparably viable on both the close-packed surface and the monatomic steps. Comparison of further reactions on these two sites strongly indicates that the steps act as net removers of acetaldehyde from the product stream, while the flat surface acts as a net producer.
Original languageEnglish
Pages (from-to)7185-7188
Number of pages4
JournalJournal of Physical Chemistry C
Volume116
Issue number12
DOIs
Publication statusPublished - 29 Feb 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

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