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PhD Student (XXXII Cycle): Luca Brugnoli Tutor: Prof. Maria Cristina Menziani Supervisor: Prof. Maria Cristina Menziani Co-supervisor: Prof. Alfonso Pedone COMPUTATIONAL STUDIES OF FUEL CELL COMPONENTS Fuel cells (FCs) are one of the main alternative for the future of vehicles and power plant, due to their higher efficiency respect to the internal combustion machines and the absence of harmful combustion byproducts. The main obstacle to the widespread of this technology is its high costs: the catalyst contains high quantitative of platinum and hydrogen is not a primary source, its production is much more expensive than other available fuels, and it is difficult to deal with it. Among the solutions, for reducing the costs of fuel cells is necessary decrease the amount of platinum in the catalyst, find a way to decrease the poisoning by carbon monoxide and other deactivating substances for contained in hydrogen produced by reforming or from the direct use of other fuels. Computational methods are well suited to study these materials and processes; in particular, ab initio techniques have shown to be successful in the study of the electronic structure and properties of the electrodes, of the electrocatalytic processes, of the reaction mechanisms and on the reactivity between electrodes and electrolyte. Cerium oxide (ceria) is a well-known cheap material with a good oxygen storage capacity, actives towards the oxidation of a variety of substrates, such as hydrogen, carbon monoxide and hydrocarbons; doping its surface with other metals may result in an electrocatalytic enhancement. To test this hypothesis, in this PhD thesis project, Density Functional Theory will be applied to the modelling of ceria doped with small clusters of copper and platinum; in particular, hybrid functionals implemented in the CRYSTAL software will be used to reproduce the electronic structure of this peculiar oxide. The results will be discussed in terms of structure and reactivity and compared with experimental results. Classical methods such as molecular mechanics and dynamics, will be used to study the oxygen defects formation and migration in the doped and undoped ceria and compared with quantumchemical results.