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Computational Fuel Cells

The mission of the sub-group “Computational Fuel Cells” is to study the science behind fuel cells, by allowing for the description of the behaviour of materials down to the atomic scale.  In this way, accurate prediction of macroscopic quantities can be obtained with a considerable impact in research and industry areas. Moreover, theoretical simulations will help in disclosing the feasibility and informational content of the experiments performed, as well as in outlining new experimental approaches.

The main objectives are:

  • Computational studies of morphology, electronic structure and transport properties of fuel cell components
  • Computational design of fuel cell components to obtain optimal energy conversion and storage capabilities



i) Density Functional Theory (DFT) and Time-Dependent DFT;

ii) Car-Parrinello Molecular Dynamics Simulations;

iii) Development of accurate Force-Field parameters;

iv) Molecular Mechanics and Classical Molecular Dynamics Simulations;

v) Hybrid QM/QM' and QM/MM methods;

vi) Computational Spectroscopy;

vii) Monte Carlo techniques.