An Integrated Computational and Experimental Approach Toward the Design of Materials for Fuel Cell Systems

Abstract : The MURI set out with a series of objectives to construct a theory toolkit coupled to advanced experimentation for validation and support. We have achieved all of our initial objectives in this regard and have expanded the scope of the MURI to use theory and experimentation to drive the prediction and preparation of new and highly active catalysts for key processes in fuel cells. Succinctly stated, our theory and experimental goals were as follows: Theory Objectives: *Accurate Quantum Mechanical Methods for Kinetics and thermodynamics *In silico Synthesis of Particle Structure *Quantum Mechanical Electrocatalysis *Ab initio Descriptions of Electron/Proton Transfer *Predictive Catalysis: Multiscale Catalysis Model *Data Mining Approaches to Predict New Materials. Experimental Objectives: *Theory Support *Studies of Key Electrocatalytic Processes *New Catalysts *New Experimental Characterization of Structure All of these objectives were achieved in the course of this project. We have reported a long series of innovations and, indeed, have extended this original list. Several of the investigators in the team have been cited as among the most productive ARO contractors.