Monte Carlo simulations of the adsorption of ionic species at the catalist/gas interface

E. P. M. LEIVA; C. VÁZQUEZ; M. I. ROJAS; M. M. MARISCAL

Thessaloniki, Greece

Conferencia; The First International Conference on the Origin of Electrochemical Promotion of Catalysis; 2007

Chemical Process Engineering Research Institute (CPERI), Centre for Research and Technology-Hellas (CERTH)

In this work, the structural and energetic properties of two typical catalytic surfaces, Na/Pt(111) and O/Pt(111), are studied by means of quantum mechanical calculations and Monte Carlo Grand Canonical simulations. The simulations were performed with electrostatic potentials at different truncation schemes. In order to elucidate the modification of catalyst surfaces produced by the backspillover of ionic species onto Pt(111), the electrostatic field at the interface due to the electric double layer was also analyzed.