Our goal for this project is to develop realistic atomic models of alloys for use in the ethanol oxidation reaction (EOR) in direct ethanol fuel cells (DEFCs). DEFCs can be an efficient way of energy production if they utilize effective catalysts. The conventional catalyst for fuel cells, platinum is highly expensive and is not effective in breaking carbon-carbon bond in DEFCs. Platinum-based DEFCs also suffer from CO-poisoning. To resolve these problems, alloying platinum with other transition metals has been widely investigated in the literature due to the fact that alloying a catalyst with other transition metals has shown to increase the catalytic activity. Synthesizing all possible alloys experimentally is a burdensome task which is not economically feasible. As a result, our research focuses on modeling different alloys by means of density functional theory (DFT) which is a computational chemistry method and solves the equations that describe the electrons and nuclei of many-body systems such as atoms and molecules. In the first part of this project, we modeled innovative platinum-based alloys and compared their activities with pure platinum. An alternative way to resolve the problems associated with Pt-based catalysts is to substitute platinum with other transition metals such as iridium. As a result, in the second part of this project, the application of iridium and iridium-based alloys as catalysts in DEFCs has been investigated. Finally the platinum-based alloys and iridium-based alloys have been compared. Our results show that these alloys are really effective in the EOR.<br/>

Modeling alloys for ethanol oxidation in fuel cell applications

254th National Meeting (2017)

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