Honors College Thesis
 

Surface Structure Sensitivity to Fuel Adsorption on Pt(111) and Pt(100) and Carbon-Oxygen Bond Breakage at the Anode of a Direct Dimethyl Ether Fuel Cell

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  • As conventional energy sources begin to deplete, the need for alternative, renewable energy becomes more necessary. Dimethyl ether (DME) fuel cells are a promising energy source that could fulfill these demands. Compared to well-known fuel cell fuels, such as methanol, DME has a low toxicity and high energy density. Experimental studies have shown that the reaction rate of DME differs between Pt(100) and Pt(111) anodes. To produce the most efficient direct DME fuel cells, it is necessary to understand the DME oxidation reaction to determine the most promising catalyst surface structures. Density functional theory (DFT) was used to study different adsorption sites and configurations for the dissociation of DME into CH3O and CH3 on platinum fcc(100) and fcc(111) surfaces. The predominant adsorption location was oxygen at the top site of a Pt(111) surface, with a -0.193 eV adsorption energy. The Nudged Elastic Band (NEB) method was used to calculate the activation energies at that site. The presumed reaction path resulted in the adsorption of CH3 to an adjacent top site. The first elementary step involved the carbon-hydrogen bond breaking with an activation barrier of 0.258 eV followed by the carbon-oxygen bond breaking with a barrier of 1.12 eV.
  • Keywords: Fuel Cell, Density Functional Theory, Structure Sensitivity, Dimethyl Ether, DME, Pt(100), Pt(111), Catalysis
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