Invited Paper EN+BI+SS+SE-TuM9
Controlling the Activity of Fuel Cell Electrode Materials by Tuning the Surface Electronic Structure

Tuesday, October 21, 2008, 10:40 am, Room 203

The performance of low temperature fuel cells based on proton conducting membranes is severely hampered by an overpotential at the cathode where molecular oxygen combines with protons and electrons to form water. To understand the origin of this problem a method has been developed that allows a theoretical treatment of chemical reactions at the water-solid interface in the presence of an electrical bias on the basis of electronic structure calculations. Extensive density functional calculations have allowed an identification of the origin of the overpotential for the commonly used electrode material, platinum, as well as insight into the way alloying can change the surface electronic structure of platinum to reduce the overpotential. The reverse reaction, electrochemical water splitting, is also discussed, and it is shown that the performance of different classes of inorganic materials as electrocatalyst as well as the catalytic center for biological water splitting in photosystem II can be understood within the same conceptual framework.