Achievement

The development of new materials for fuel cells and batteries requires a detailed understanding of electrochemistry -- the transfer of electrons between a conducting surface and molecules in solution. These systems are challenging to model, as most computational packages do not allow liquids or applied voltages. IGERT Fellow Kendra Letchworth Weaver and collaborators have developed a first-principles model of electrochemistry at solid-liquid interfaces and used it to reproduce experimentally-observed phenomena in catalysis. Kendra has produced nanometer-scale models of the electronic structure of catalysts as a function of the applied voltage. Her calculations agree with experimental values and show promise for computational prediction of materials properties for intermetallic and complex oxide catalysts and catalyst supports. These techniques open the door to fundamental understanding of the electrochemical phenomena that underlie numerous industrial and consumer applications.