Download computational studies of fuel cell components

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.