Systems engineering for energy production: optimizing catalysts, models and systems

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Catalysis is an important component of energy technologies, and the development of improved catalysts can dramatically improve the performance of fuel cell systems by increasing the activity of crucial reactions. In this work, we seek to develop methods to optimize catalysts using detailed models. This will be an improvement on current practice, which involves trial-and-error experimentation. The models we develop are multiscale, and take into account effects at the electronic, molecular and reactor scales. This enables us to account for all relevant phenomena in predicting the effect of catalyst properties on reaction rates and selectivity. In this work, we develop methods, by conducting judicious experiments, to improve the predictive power of these models. We then use the relationships described by the models to identify the catalytic properties that lead to the optimal reaction behavior. Having found the properties of the optimal catalyst, we then identify multimetallic catalysts (alloys) that display these properties. We also use the multiscale models to optimize reactor design.