399678 A Quantum Theoretical Development of Platinum-Ruthenium-Tin Anodic Catalysts for Enhanced Direct Ethanol Fuel Cell Performance

Monday, April 27, 2015
Exhibit Hall 5 (Austin Convention Center)
Shawn A. Cole, Molecular Sciences and Nanotechnology, Louisiana Tech University, Ruston, LA and Daniela S. Mainardi, Chemical Engineering, Louisiana Tech University, Ruston, LA

In pursuit of clean and renewable energy, fuel cell technology studies aim to combat growing global energy concerns.  The design of anodic catalysts for direct ethanol proton exchange membrane fuel cells has been a particular focus to offer goals of enriched efficiency, longevity, and cost.  Computational efforts in surface chemistry allow for a semi-quantitative description of reaction processes to be developed that will aid in meeting said objectives.  Presently, the assessment of metal alloying effects on the activity of Pt-based nanostructures for the electro-oxidation of ethanol appears promising.  This study employs the DMol3 suite of the Materials Studio 6.0 software to conduct First-Principles, Density Functional Theory and Transition State Theory, calculations as a theory-driven approach to outlining equilibrium Pt-Ru-Sn (2:2:1) nanostructures and exploring the ethanol oxidation reaction (EOR) mechanism across the catalyst surface.  A systematic optimization is performed on two candidate configurations with functionals of Local-Density Approximation and Generalized-Gradient Approximation exchanges accompanied by varied correlation combinations.  Lastly, an exploration of EOR transition states is carried out using a complete Linear Synchronous Transit/Quadratic Synchronous Transit method, prefaced by a similar optimization procedure on species-catalyst complexes. Results shown include energy profiles, itemized by: (1) Cohesive Energy, Ec, of 10-atom structure and (2) Activation Energy, Ea, for EOR across metal surface.  This information provides a framework for understanding important kinetics and thermodynamic details that could lead to the development of novel catalysts for energy applications.

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