Computer simulation of the effective double layer occurring on a catalyst surface under electro-chemical promotion conditions

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

JOURNAL OF APPLIED ELECTROCHEMISTRY

Springer Netherlands

Año: 2008 vol. 38 p. 1065 - 1073

0021-891X

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 simula-tions. 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.