(510f) Thermodynamic Guidelines for Determining Efficient Oxygen-Reduction Catalysts
AIChE Annual Meeting
2005
2005 Annual Meeting
Computational Molecular Science and Engineering Forum
Molecular Simulation and Computation of Fuel Cells and Electrochemistry I
Thursday, November 3, 2005 - 2:10pm to 2:30pm
Thermodynamic analyses of the individual reaction steps for oxygen reduction on transition metal catalysts permit to identify suitable combinations of elements which facilitate the overall oxygen reduction reaction. We discuss the methodology and the predictions obtained for a series of systems, some of them (such as Pt3Co, and Pt3Ni) already found experimentally.