The construction of a heterogeneous catalytic systems by a bottom-up approach is a fascinating strategy well assisted by molecular level characterizations. In this sense, DFT investigations can be used with predictive and descriptive purposes both for the treatment of the catalyst/support and for the substrate/catalyst characterization. This should be particularly useful for highlyperspective but scarcely treated systems such as boron nitride based supports. Among these, boron nitride nanotubes (BNNT) have been demonstrated to have high chemical and thermal stability as well as great mechanical strength and high thermal conductivity. Moreover, a high affinity toward hydrogen  as well as a moderate one to carbon dioxide, suggest their possibleuse as support for biomass conversion catalysts. In this work we studied through computational methods, how small Pd2 up to Pd9 clusters can nucleate and grow on a BNNT support; the study of the interaction occurring between palladium clusters and the support can be highly revealing for the possible production of shape and size-controlled nanoparticles. We demonstrated that the migration process of a single palladium atom on the BNNT is not highly energy demanding and can be represented as a hopping mechanism between boron and nitrogen. A model was found for the interpretation of the growth energetics, showing that the process is generally favoured increasing the cluster size. Results from the adsorption of oxygenates compounds, as model for biomass feedstocks, are discussed.
|Number of pages||0|
|Publication status||Published - 2015|