The development of new catalyst devices for the production of hydrogen (H2 ) from ethanol (C2H5 OH) is one of the main problems to be solved for the economic success of direct-ethanol fuel-cells (DEFC). Steam reforming, which is one of the main routes to obtain H2 from ethanol, as well as ethanol oxidation, are critically dependent on the choice of the catalyst system, which iscommonly composed by transition-metals (TM) particles, e.g., Rh, Pd, Pt, Fe, Pd, etc, supported on metal-oxides, e.g., Al2O2 , CeO2, V2O2 , SiO2, etc. Among those oxides, cerium oxides have attracted great attention due to the oxygen storage capacity and to the ability to change the oxidation state under different oxygen environment, which has been assumed to play a crucial role in catalysis. For most applications, TM particles have microscopic size, however, with the advent of new experimental techniques, nanoparticles and even clusters have been supported on oxides surfaces for catalytic application. Nowadays, it is clear that a microscopic understanding of the catalyticprocess is a key step to understand the physical parameters that determines the success or failure of a particular catalyst. In this postdoc project, we propose to use first-principles computational tools based on density functional theory as implemented in the Vienna Ab Initio simulation package (VASP) to obtain an atom-level understanding of the interaction of water and ethanol with TM clusters supported on theCeO2 (hkl) surfaces, which can contribute to improve our understanding of the interaction of water and ethanol molecules with realistic catalytic systems.
News published in Agência FAPESP Newsletter about the scholarship: